²é¿´: 1769  |  »Ø¸´: 11

Inorg@USF

ľ³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿´ó¼Ò°ïÎÒ¿´¿´¶ÔÓÚÎÞÐòµÄÈܼÁ·Ö×ÓÈç´ËÕýÈ·´¦Àí£¿ ÒÑÓÐ4È˲ÎÓë

ÎҵĽṹÖÐÓÐÁ½¸ö¶ÀÁ¢µÄ¼×´¼CH3OHÈܼÁ·Ö×Ó£¬ËüÃǵÄÑõÔ­×Ó¶¼ÊÇÎÞÐòµÄ£¬²¢¿ÉÕÒµ½ÔÚÿ¸öOÔ­×ÓÅԱ߶¼ÓиöQ£¨1.29£¬1.56)²Ð·å£¬·Ö±ð¶¨ÒåΪO7', O8'¡£ ÔÚresÎļþÖзֱð×öÈçϱ䶯£º



same C29 O7 C29 O7'
C29    1   0.077512  0.738196  0.389123 10.500000  0.125780  0.057390 =
           0.031800 -0.005980  0.004650 -0.038370
AFIX 137
H29A   2   0.090129  0.766425  0.439870 10.500000 -1.500000
H29B   2   0.056775  0.778432  0.356668 10.500000 -1.500000
H29C   2   0.103629  0.721107  0.358019 10.500000 -1.500000
AFIX 0
O7     4   0.049875  0.659294  0.408799 10.500000  0.160580  0.687290 =
           0.902020  0.618200 -0.135650 -0.143690
O7'    4   0.050500  0.678200  0.379700 10.500000  0.050000
afix 147
H33    2   0.061709  0.645789  0.460684 11.000000  -1.5
afix 0



SAME C33 O8 C33 O8'
C33    1   0.417322  0.742677  0.150674 10.500000  0.147560
AFIX 137
H33A   2   0.436970  0.709938  0.192083 10.500000 -1.500000
H33B   2   0.418212  0.714857  0.097429 10.500000 -1.500000
H33C   2   0.384722  0.744078  0.164972 10.500000 -1.500000
AFIX 0
O8     4   0.434422  0.826530  0.147184 10.500000  0.199260  0.622860 =
           0.466600 -0.329290  0.219120 -0.254560
O8'    4   0.423200  0.839100  0.126600 10.500000  0.050000
AFIX 147
H8     2   0.459327  0.826485  0.123757 11.000000 -1.500000
AFIX 0

ÎÒµÄÖ÷ÒªÒâ˼ÊÇÄÜÈü״¼ÖÐCÔ­×ÓÓÐÈý¸öÇâÔ­×Ó£¬±£³ÖCÔ­×ÓµÄSP3ÔÓ»¯¹¹ÐÍ¡£¿ÉÊǾ¹È»²»Äܾ«ÐÞ¡£ÌáʾCÔ­×ÓµÄÁ´½Ó״̬²»¶Ô! ÇëÎÊÊÇÎÒµÄÃüÁî¼ÓµÄÓÐÎÊÌâÂ𣿠Ӧ¸ÃÈçºÎ¸Ä¶¯£¿ ¶àлÁË£¡

[ Last edited by Inorg@USF on 2010-5-25 at 12:01 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

There is a will,there is a way.
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hao_jian

ľ³æ (ÕýʽдÊÖ)

¡ï
Inorg@USF(½ð±Ò+5):ллÄãµÄ°ïÖú£¬ÎÒÖØÐÂ×öÁË£¬Ò»Æð´ÓÍ·¿ªÊ¼¡£ 2010-05-25 13:44:24
wsht212(½ð±Ò+1):лл½»Á÷£¬Ï£Íû³£À´£¡ 2010-05-25 15:03:07
¹â¸ÄÕ¼ÓÐÂʲ»ÐУ¬ÎÞÐòÔ­×ÓÓ¦¸Ã·ÅÔÚ²»Í¬µÄpartÀïÃæ£¬·ñÔò³ÌÐò²»ÄÜʶ±ðCÉϽÓÁ˼¸¸öO£¬Ò²¾Í²»ÖªµÀ¸Ã¼Ó¼¸¸öH¡£

Çë¸ø³öC29-O7'ºÍC33-O8µÄ¼ü³¤£¬¿´ÆðÀ´O7ºÍO8¡®ÏóH
ͨ³£ôÇ»ù²»ÈÝÒ×ÎÞÐò£¬ÒòΪÓÐÇâ¼ü¸øËû¶¨Î»¡£
2Â¥2010-05-25 12:06:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Inorg@USF

ľ³æ (ÕýʽдÊÖ)

лл»ØÓ¦£¡

ÎÒ֮ǰҲÓÃpartÃüÁî×öÁËһϣ¬ÈçÏ£º


REM ************ Methanol group 1 ****************
same C29 O7 C29 O7'
C29    1   0.077512  0.738196  0.389123 10.500000  0.125780  0.057390 =
           0.031800 -0.005980  0.004650 -0.038370
part1
AFIX 137
H29A   2   0.090129  0.766425  0.439870 21.00000 -1.500000
H29B   2   0.056775  0.778432  0.356668 21.00000 -1.500000
H29C   2   0.103629  0.721107  0.358019 21.00000 -1.500000
AFIX 0
part 2
AFIX 137
H29D   2   0  0  0 -21.00000 -1.500000
H29E   2   0  0  0 -21.00000 -1.500000
H29F   2   0  0  0 -21.00000 -1.500000
AFIX 0
part 1
O7     4   0.049875  0.659294  0.408799 10.500000  0.160580  0.687290 =
           0.902020  0.618200 -0.135650 -0.143690
part 2
O7'    4   0.050500  0.678200  0.379700 10.500000  0.050000
afix 147
H33    2   0.061709  0.645789  0.460684 11.000000  -1.5
afix 0
part 0
REM ************ Methanol group 1 ****************


REM ************ Methanol group 2 ****************
SAME C33 O8 C33 O8'
C33    1   0.417322  0.742677  0.150674 10.500000  0.147560
part 1
AFIX 137
H33A   2   0.436970  0.709938  0.192083 10.500000 -1.500000
H33B   2   0.418212  0.714857  0.097429 10.500000 -1.500000
H33C   2   0.384722  0.744078  0.164972 10.500000 -1.500000
AFIX 0
part 2
AFIX 137
H33D   2   0  0  0 -21.00000 -1.500000
H33E   2   0  0  0 -21.00000 -1.500000
H33F   2   0  0  0 -21.00000 -1.500000
AFIX 0
part 1
O8     4   0.434422  0.826530  0.147184 10.500000  0.199260  0.622860 =
           0.466600 -0.329290  0.219120 -0.254560
part 2
O8'    4   0.423200  0.839100  0.126600 10.500000  0.050000
AFIX 147
H8     2   0.459327  0.826485  0.123757 11.000000 -1.500000
AFIX 0
part 0

REM ************ Methanol group 2 ****************

ÎÊÌâÒÀ¾É²»Äܽâ¾ö¡£Ò²ÊÇͬÑùµÄ¾¯¸æ£¡Åν⡫¡«

¼ü³¤Êý¾Ý£º

C29-O7     1.505
C29-O7'    1.206
C33-O8     1.389
C33-O8'    1.557
O7-O7'      0.564
O8-O8'      0.483
ÒýÓûØÌû:
Originally posted by hao_jian at 2010-05-25 12:06:33:
¹â¸ÄÕ¼ÓÐÂʲ»ÐУ¬ÎÞÐòÔ­×ÓÓ¦¸Ã·ÅÔÚ²»Í¬µÄpartÀïÃæ£¬·ñÔò³ÌÐò²»ÄÜʶ±ðCÉϽÓÁ˼¸¸öO£¬Ò²¾Í²»ÖªµÀ¸Ã¼Ó¼¸¸öH¡£

Çë¸ø³öC29-O7'ºÍC33-O8µÄ¼ü³¤£¬¿´ÆðÀ´O7ºÍO8¡®ÏóH
ͨ³£ôÇ»ù²»ÈÝÒ×ÎÞÐò£¬ÒòΪÓÐÇâ¼ü¸øËû¶¨Î»¡£

[ Last edited by Inorg@USF on 2010-5-25 at 12:41 ]
There is a will,there is a way.
3Â¥2010-05-25 12:38:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wsyy163

Òø³æ (ÕýʽдÊÖ)

Inorg@USF(½ð±Ò+1):ллÄ㣬µÄÈ·Èç´Ë¡£ 2010-05-25 13:44:51
ûÓÐԭʼÎļþºÜÄѰﵽÄúµÄ
4Â¥2010-05-25 12:45:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Inorg@USF

ľ³æ (ÕýʽдÊÖ)

¶ÔÁË,ÿ´Î¸ø³öµÄ¾¯¸æ¶¼ÊÇ:

SAME/SADI sfac type mismatch for C29 O7 O7 O7'

c29 not bonded to suitable atom for Afix
There is a will,there is a way.
5Â¥2010-05-25 12:46:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hao_jian

ľ³æ (ÕýʽдÊÖ)

¡ï
wsht212(½ð±Ò+1): 2010-05-25 15:03:43
Inorg@USF(½ð±Ò+1):ÎÒ×îºó¾ö¶¨ÓõÄÊÇDFIX 2010-05-26 10:42:44
same²»ÊÇÕâôÓõÄ
Äã°Ñsame¸Ä³Ésadi£¬Óï¾ä·ÅÔÚÎļþÍ·²¿

ÏÂÃæÕâ1¾ä¾ÍÐÐÁË
SADI C33 O8 C33 O8' C29 O7 C29 O7'

[ Last edited by hao_jian on 2010-5-25 at 14:12 ]
6Â¥2010-05-25 14:10:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hao_jian

ľ³æ (ÕýʽдÊÖ)

¡ï
wsht212(½ð±Ò+1):лл½»Á÷£¬Ï£Íû³£À´£¡ 2010-05-25 15:03:51
Inorg@USF(½ð±Ò+1):лл»ØÓ¦£¡ 2010-05-26 10:30:54
»¹ÓУ¬Í¬Ò»¸öpart£¬Õ¼ÓÐÂÊÓ¦¸ÃÒ»Ö£¬ÄãÕâÀï
part1ÓÐ50%ºÍb%
part2ÓÐ50%ºÍ£¨1 - b%£©
7Â¥2010-05-25 14:17:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wsyy163

Òø³æ (ÕýʽдÊÖ)

Inorg@USF(½ð±Ò+1):лл»ØÓ¦£¡ 2010-05-26 10:31:18
same ÂÒÓûáÔì³É¾«ÐÞ²»Îȶ¨
Ò»¸ö¼òµ¥µÄ¼×´¼ÎÞÐò£¬Óò»×ÅÓÃsameÕâÖָ߼¶Ö¸Áî¡£
Èç¹ûÂ¥Ö÷ÏëÁ·Ï°µÄ»°£¬»¹Ðè×¢ÒâÒÔÏÂÁ½µã£º
£¨1£©¼ü³¤¼ü½ÇµÄÉèÖÃ
£¨2£©ÇâÔ­×ÓÓ¦¸Ã¼ÓÁ½Ì×£¬·Ö±ð¼Ó£¬¶øÇÒ·½ÏòÒªºÏÊÊ
8Â¥2010-05-25 19:12:47
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Inorg@USF

ľ³æ (ÕýʽдÊÖ)

Äú˵µÄû´í¡£ÎÒºóÀ´·¢ÏÖҲû±ØÒª¼ÓSAMEÃüÁî¡£×îºóÎҵĴëÊ©ÊÇ£¬É¾³ýCÉϵÄÀíÂÛ¼ÓµÄHÔ­×Ó£¬ÓÃPARTÃüÁ¾«ÐÞºóÈçͼʾ¡£




ÎÊÌâÊÇ£¬ÎÒʵÔÚÊǼ¼ÇîÓÚÈçºÎ¸øC¼ÓÉÏH£¬ÎÒÒ²ÖªµÀÊÇÒª¼ÓÁ½Ì×£¬³¢ÊÔÓÃpart ºÍafixÃüÁÈçÏ£¬¿ÉÊÇÎÞ·¨¾«ÐÞ¡£¾¯¸æÎª£ºC29 NOT BONDED TO SUITABLE ATOM FOR AFIX

C29    1   0.079328  0.740455  0.389474 11.000000  0.112010  0.050760 =
           0.036690  0.008560  0.001170  0.022990

PART 1
AFIX 137
H29A   2   0  0  0  10.50000 -1.5
H29B   2   0  0  0  10.50000 -1.5
H29C   2   0  0  0  10.50000 -1.5
AFIX 0
PART 2
AFIX 137
H29D   2   0  0  0  10.50000 -1.5
H29E   2   0  0  0  10.50000 -1.5
H29F   2   0  0  0  10.50000 -1.5
AFIX 0
PART 1
O7'    4   0.050069  0.663745  0.386007 10.500000  0.145980  0.609370 =
           0.668760 -0.579650 -0.079440  0.122330
PART 2
O7     4   0.053091  0.673034  0.426211 10.500000  0.145980  0.609370 =
           0.668760 -0.579650 -0.079440  0.122330
PART 0
AFIX 147
H7A    2   0.071743  0.634038  0.444499 11.000000 -1.500000
AFIX 0


Åν⣡
ÒýÓûØÌû:
Originally posted by wsyy163 at 2010-05-25 19:12:47:
same ÂÒÓûáÔì³É¾«ÐÞ²»Îȶ¨
Ò»¸ö¼òµ¥µÄ¼×´¼ÎÞÐò£¬Óò»×ÅÓÃsameÕâÖָ߼¶Ö¸Áî¡£
Èç¹ûÂ¥Ö÷ÏëÁ·Ï°µÄ»°£¬»¹Ðè×¢ÒâÒÔÏÂÁ½µã£º
£¨1£©¼ü³¤¼ü½ÇµÄÉèÖÃ
£¨2£©ÇâÔ­×ÓÓ¦¸Ã¼ÓÁ½Ì×£¬·Ö±ð¼Ó£¬¶øÇÒ·½ÏòÒªºÏÊÊ

[ Last edited by Inorg@USF on 2010-5-26 at 10:41 ]
There is a will,there is a way.
9Â¥2010-05-26 10:39:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

huhongfan0926

½ð³æ (СÓÐÃûÆø)

C29Ò²·ÖÁ½Ì×
part 1
o7........
c29

part 2
o7'
c29'
part 0

exyz c29 c29'


ÔÙ¼ÓÇâÊÔÊÔ
10Â¥2010-05-26 11:17:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Inorg@USF µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +3 Ð÷ÐÒÓë×Ó 2026-03-17 3/150 2026-03-17 15:29 by ÎíÉ¢ºóÏàÓölc
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁϹ¤³Ì£¨085601£©×¨Ë¶ÓпÆÑо­ÀúÈýÏî¹ú½±Á½¸öʵÓÃÐÍרÀûÒ»ÏîÊ¡¼¶Á¢Ïî +6 ´ó»ðɽС»ðɽ 2026-03-16 8/400 2026-03-17 15:05 by ÎÞи¿É»÷111
[¿¼ÑÐ] 085601²ÄÁϹ¤³Ìר˶Çóµ÷¼Á +3 Ľº®mio 2026-03-16 3/150 2026-03-17 13:46 by houyaoxu
[¿¼ÑÐ] 211±¾£¬11408Ò»Ö¾Ô¸ÖпÆÔº277·Ö£¬ÔøÔÚÖпÆÔº×Ô¶¯»¯Ëùʵϰ +6 Losir 2026-03-12 7/350 2026-03-17 12:09 by danranxie
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©´óѧ£¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ì£¬µ÷¼Á +4 Jy? 2026-03-16 4/200 2026-03-17 11:02 by gaoqiong
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤304ÇóBÇøµ÷¼Á +7 Çñgl 2026-03-11 8/400 2026-03-17 09:36 by ŬÁ¦Ñ§Ï°×¬²ÊÀñ
[»ù½ðÉêÇë] ¹ú×Ô¿ÆÃæÉÏ»ù½ð×ÖÌå +6 iwuli 2026-03-12 7/350 2026-03-16 21:18 by sculhf
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +6 ÄÝÄÝninicgb 2026-03-15 9/450 2026-03-16 16:40 by houyaoxu
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ Çóµ÷¼Á +13 enenenhui 2026-03-13 14/700 2026-03-16 15:19 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] 285Çóµ÷¼Á +6 ytter 2026-03-12 6/300 2026-03-16 15:05 by njzyff
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 26¿¼ÑÐÒ»Ö¾Ô¸ÖйúʯÓÍ´óѧ(»ª¶«)305·ÖÇóµ÷¼Á +3 ¼ÎÄêÐÂ³Ì 2026-03-15 3/150 2026-03-15 13:58 by ¹þ¹þ¹þ¹þºÙºÙºÙ
[¿¼ÑÐ] 288Çóµ÷¼Á +4 Ææµã0314 2026-03-14 4/200 2026-03-14 23:04 by JourneyLucky
[¿¼ÑÐ] 297Ò»Ö¾Ô¸ÉϽ»085600Çóµ÷¼Á +5 Ö¸¼â°ËǧÀï 2026-03-14 5/250 2026-03-14 17:26 by a²»Ò×
[¿¼ÑÐ] 336Çóµ÷¼Á +6 Iuruoh 2026-03-11 6/300 2026-03-13 22:06 by JourneyLucky
[¿¼ÑÐ] £¨081700£©»¯Ñ§¹¤³ÌÓë¼¼Êõ-298·ÖÇóµ÷¼Á +12 11À²À²À² 2026-03-11 35/1750 2026-03-13 21:25 by JourneyLucky
[¿¼ÑÐ] 301Çóµ÷¼Á +6 Liyouyumairs 2026-03-11 6/300 2026-03-13 20:11 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏ301·ÖÇóµ÷¼Á +5 Liyouyumairs 2026-03-12 5/250 2026-03-13 14:42 by JourneyLucky
[¿¼ÑÐ] һ־Ըɽ´ó07»¯Ñ§ 332·Ö ËÄÁù¼¶Òѹý ±¾¿ÆÉ½¶«Ë«·Ç Çóµ÷¼Á£¡ +3 ²»ÏëÀíÄã 2026-03-12 3/150 2026-03-13 14:18 by JourneyLucky
[¿¼ÑÐ] 277Çóµ÷¼Á +4 anchor17 2026-03-12 4/200 2026-03-13 11:15 by °×Ò¹ÓÆ³¤
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û