#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/05/2200536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200536
loop_
_publ_author_name
'Wang, Ruihu'
'Hong, Maochun'
'Su, Weiping'
'Cao, Rong'
_publ_section_title
;
Tetra-μ₃-methanolato-tetrakis[(2-formylphenolato-O)(methanol-O)cobalt(II)]
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m325
_journal_page_last               m665
_journal_paper_doi               10.1107/S1600536801010479
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Co~4~(CH~3~O)~4~(C~7~H~5~O~2~)~4~(CH~4~O)~4~]'
_chemical_formula_moiety         'C36 H48 Co4 O16'
_chemical_formula_sum            'C36 H48 Co4 O16'
_chemical_formula_weight         972.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6546(5)
_cell_length_b                   14.7082(5)
_cell_length_c                   20.3235(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4254.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.518
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 .61010(3) .26149(3) .03310(2) .03916(14) Uani d . 1 . . Co
Co2 .70158(3) .24802(3) -.08950(2) .03774(13) Uani d . 1 . . Co
Co3 .82178(3) .30894(3) .05690(2) .03873(13) Uani d . 1 . . Co
Co4 .75875(3) .10739(3) .02696(2) .03858(13) Uani d . 1 . . Co
O1 .6129(2) .36420(19) .10860(13) .0554(7) Uani d . 1 . . O
H0A .664(3) .381(2) .1210(18) .046(12) Uiso d . 1 . . H
O2 .56573(19) .2969(2) -.14293(13) .0632(8) Uani d . 1 . . O
H0B .536(3) .310(3) -.112(2) .095(18) Uiso d . 1 . . H
O3 .94220(17) .2422(2) .12119(13) .0546(8) Uani d . 1 . . O
H0C .937(3) .191(2) .1168(18) .034(12) Uiso d . 1 . . H
O4 .7689(2) .0147(2) -.05559(15) .0576(7) Uani d . 1 . . O
H0D .754(3) .041(3) -.086(2) .081(18) Uiso d . 1 . . H
O5 .69698(14) .34157(15) -.01468(10) .0379(5) Uani d . 1 . . O
O6 .63723(14) .15938(15) -.03310(10) .0381(5) Uani d . 1 . . O
O7 .73533(13) .21335(15) .09075(9) .0366(5) Uani d . 1 . . O
O8 .82575(14) .21275(15) -.01710(10) .0370(5) Uani d . 1 . . O
O11 .52403(16) .18250(18) .07986(12) .0557(7) Uani d . 1 . . O
O12 .49213(15) .30573(17) -.03334(11) .0499(6) Uani d . 1 . . O
O21 .76493(17) .33054(16) -.15137(11) .0509(6) Uani d . 1 . . O
O22 .71430(17) .14363(15) -.15242(10) .0481(6) Uani d . 1 . . O
O31 .91173(17) .40862(18) .03044(11) .0546(7) Uani d . 1 . . O
O32 .80070(16) .39746(17) .12793(11) .0514(6) Uani d . 1 . . O
O41 .68988(17) .00369(18) .06603(12) .0536(6) Uani d . 1 . . O
O42 .88034(15) .06955(17) .09166(11) .0503(6) Uani d . 1 . . O
C1 .5456(3) .4347(3) .1060(2) .0766(13) Uani d . 1 . . C
H1A .5636 .4718 .1458 .115 Uiso calc R 1 . . H
H1B .4850 .4084 .1039 .115 Uiso calc R 1 . . H
H1C .5427 .4714 .0665 .115 Uiso calc R 1 . . H
C2 .5078(5) .2866(7) -.2050(3) .208(5) Uani d . 1 . . C
H2A .4513 .3208 -.2076 .311 Uiso calc R 1 . . H
H2B .4925 .2234 -.2128 .311 Uiso calc R 1 . . H
H2C .5386 .3081 -.2388 .311 Uiso calc R 1 . . H
C3 1.0405(2) .2581(3) .1278(2) .0695(12) Uani d . 1 . . C
H3A 1.0764 .2164 .1601 .104 Uiso calc R 1 . . H
H3B 1.0556 .3193 .1429 .104 Uiso calc R 1 . . H
H3C 1.0553 .2494 .0847 .104 Uiso calc R 1 . . H
C4 .8537(3) -.0334(3) -.0574(3) .0854(15) Uani d . 1 . . C
H4A .8434 -.0695 -.0978 .128 Uiso calc R 1 . . H
H4B .8712 -.0721 -.0184 .128 Uiso calc R 1 . . H
H4C .9032 .0095 -.0571 .128 Uiso calc R 1 . . H
C5 .6783(3) .4354(3) -.03076(18) .0556(10) Uani d . 1 . . C
H5A .6789 .4687 .0100 .083 Uiso calc R 1 . . H
H5B .6179 .4413 -.0616 .083 Uiso calc R 1 . . H
H5C .7258 .4592 -.0514 .083 Uiso calc R 1 . . H
C6 .5617(2) .0999(3) -.06551(18) .0520(9) Uani d . 1 . . C
H6A .5107 .1355 -.0914 .078 Uiso calc R 1 . . H
H6B .5405 .0660 -.0317 .078 Uiso calc R 1 . . H
H6C .5837 .0588 -.0950 .078 Uiso calc R 1 . . H
C7 .7481(2) .1963(3) .16190(15) .0523(10) Uani d . 1 . . C
H7A .8106 .1742 .1802 .078 Uiso calc R 1 . . H
H7B .7034 .1516 .1686 .078 Uiso calc R 1 . . H
H7C .7387 .2517 .1844 .078 Uiso calc R 1 . . H
C8 .9097(2) .2004(3) -.03997(18) .0501(9) Uani d . 1 . . C
H8A .9000 .1537 -.0740 .075 Uiso calc R 1 . . H
H8B .9600 .1829 -.0025 .075 Uiso calc R 1 . . H
H8C .9258 .2563 -.0589 .075 Uiso calc R 1 . . H
C11 .4378(3) .1822(3) .06512(18) .0577(10) Uani d . 1 . . C
H11A .4098 .1433 .0905 .069 Uiso calc R 1 . . H
C12 .3741(2) .2341(3) .01376(17) .0483(9) Uani d . 1 . . C
C13 .2762(3) .2229(3) .0092(2) .0679(12) Uani d . 1 . . C
H13A .2571 .1846 .0397 .082 Uiso calc R 1 . . H
C14 .2099(3) .2665(4) -.0386(3) .0818(15) Uani d . 1 . . C
H14A .1465 .2601 -.0396 .098 Uiso calc R 1 . . H
C15 .2385(3) .3206(3) -.0856(3) .0763(13) Uani d . 1 . . C
H15A .1933 .3492 -.1191 .092 Uiso calc R 1 . . H
C16 .3320(3) .3331(3) -.0841(2) .0635(11) Uani d . 1 . . C
H16A .3486 .3694 -.1168 .076 Uiso calc R 1 . . H
C17 .4035(2) .2917(3) -.03349(17) .0477(9) Uani d . 1 . . C
C21 .7779(2) .3085(2) -.20756(16) .0452(9) Uani d . 1 . . C
H21A .8017 .3541 -.2304 .054 Uiso calc R 1 . . H
C22 .7615(2) .2234(2) -.24203(15) .0369(7) Uani d . 1 . . C
C23 .7787(2) .2180(3) -.30763(16) .0448(8) Uani d . 1 . . C
H23A .7999 .2693 -.3262 .054 Uiso calc R 1 . . H
C24 .7651(3) .1397(3) -.34414(17) .0532(10) Uani d . 1 . . C
H24A .7773 .1373 -.3870 .064 Uiso calc R 1 . . H
C25 .7326(3) .0633(3) -.31676(18) .0580(10) Uani d . 1 . . C
H25A .7220 .0098 -.3418 .070 Uiso calc R 1 . . H
C26 .7161(3) .0658(3) -.25292(18) .0556(10) Uani d . 1 . . C
H26A .6950 .0133 -.2356 .067 Uiso calc R 1 . . H
C27 .7299(2) .1449(2) -.21295(15) .0388(8) Uani d . 1 . . C
C31 .9500(3) .4691(3) .06939(18) .0576(10) Uani d . 1 . . C
H31A .9949 .5033 .0549 .069 Uiso calc R 1 . . H
C32 .9343(2) .4940(2) .13429(17) .0465(9) Uani d . 1 . . C
C33 .9944(3) .5610(3) .1717(2) .0659(11) Uani d . 1 . . C
H33A 1.0406 .5869 .1533 .079 Uiso calc R 1 . . H
C34 .9861(3) .5885(3) .2341(2) .0794(14) Uani d . 1 . . C
H34A 1.0260 .6327 .2580 .095 Uiso calc R 1 . . H
C35 .9168(3) .5493(3) .2618(2) .0766(14) Uani d . 1 . . C
H35A .9121 .5660 .3050 .092 Uiso calc R 1 . . H
C36 .8556(3) .4865(3) .22591(18) .0621(11) Uani d . 1 . . C
H36A .8086 .4629 .2448 .075 Uiso calc R 1 . . H
C37 .8617(2) .4564(2) .16106(16) .0450(9) Uani d . 1 . . C
C41 .7273(3) -.0537(3) .10748(17) .0525(9) Uani d . 1 . . C
H41A .6877 -.0984 .1173 .063 Uiso calc R 1 . . H
C42 .8247(3) -.0612(2) .14293(16) .0493(9) Uani d . 1 . . C
C43 .8490(4) -.1332(3) .1902(2) .0726(12) Uani d . 1 . . C
H43A .8024 -.1733 .1960 .087 Uiso calc R 1 . . H
C44 .9383(4) -.1454(4) .2273(2) .0900(16) Uani d . 1 . . C
H44A .9528 -.1936 .2576 .108 Uiso calc R 1 . . H
C45 1.0071(3) -.0855(4) .2197(2) .0864(16) Uani d . 1 . . C
H45A 1.0682 -.0937 .2453 .104 Uiso calc R 1 . . H
C46 .9876(3) -.0133(3) .1748(2) .0679(12) Uani d . 1 . . C
H46A 1.0356 .0262 .1711 .082 Uiso calc R 1 . . H
C47 .8957(2) .0012(3) .13453(16) .0487(9) Uani d . 1 . . C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 2.147(3) yes
Co1 O5 . 2.131(2) yes
Co1 O6 . 2.116(2) yes
Co1 O7 . 2.054(2) yes
Co1 O11 . 2.101(2) yes
Co1 O12 . 2.030(2) yes
Co2 O2 . 2.152(3) yes
Co2 O5 . 2.064(2) yes
Co2 O6 . 2.102(2) yes
Co2 O8 . 2.114(2) yes
Co2 O21 . 2.115(2) yes
Co2 O22 . 2.035(2) yes
Co3 O3 . 2.165(3) yes
Co3 O5 . 2.103(2) yes
Co3 O7 . 2.114(2) yes
Co3 O8 . 2.076(2) yes
Co3 O31 . 2.125(2) yes
Co3 O32 . 2.022(2) yes
Co4 O4 . 2.194(3) yes
Co4 O6 . 2.052(2) yes
Co4 O7 . 2.107(2) yes
Co4 O8 . 2.141(2) yes
Co4 O41 . 2.088(2) yes
Co4 O42 . 2.024(2) yes
O1 C1 . 1.423(5) ?
O1 H0A . .77(4) ?
O2 C2 . 1.351(6) ?
O2 H0B . .86(5) ?
O3 C3 . 1.434(4) ?
O3 H0C . .75(3) ?
O4 C4 . 1.438(5) ?
O4 H0D . .72(4) ?
O5 C5 . 1.430(4) ?
O6 C6 . 1.440(4) ?
O7 C7 . 1.435(3) ?
O8 C8 . 1.427(4) ?
O11 C11 . 1.227(4) ?
O12 C17 . 1.314(4) ?
O21 C21 . 1.244(4) ?
O22 C27 . 1.304(3) ?
O31 C31 . 1.233(4) ?
O32 C37 . 1.310(4) ?
O41 C41 . 1.226(4) ?
O42 C47 . 1.315(4) ?
C1 H1A . .9600 ?
C1 H1B . .9600 ?
C1 H1C . .9600 ?
C2 H2A . .9600 ?
C2 H2B . .9600 ?
C2 H2C . .9600 ?
C3 H3A . .9600 ?
C3 H3B . .9600 ?
C3 H3C . .9600 ?
C4 H4A . .9600 ?
C4 H4B . .9600 ?
C4 H4C . .9600 ?
C5 H5A . .9600 ?
C5 H5B . .9600 ?
C5 H5C . .9600 ?
C6 H6A . .9600 ?
C6 H6B . .9600 ?
C6 H6C . .9600 ?
C7 H7A . .9600 ?
C7 H7B . .9600 ?
C7 H7C . .9600 ?
C8 H8A . .9600 ?
C8 H8B . .9600 ?
C8 H8C . .9600 ?
C11 C12 . 1.442(5) ?
C11 H11A . .9300 ?
C12 C17 . 1.422(5) ?
C12 C13 . 1.425(5) ?
C13 C14 . 1.359(6) ?
C13 H13A . .9300 ?
C14 C15 . 1.382(6) ?
C14 H14A . .9300 ?
C15 C16 . 1.376(6) ?
C15 H15A . .9300 ?
C16 C17 . 1.419(5) ?
C16 H16A . .9300 ?
C21 C22 . 1.426(5) ?
C21 H21A . .9300 ?
C22 C23 . 1.417(4) ?
C22 C27 . 1.424(4) ?
C23 C24 . 1.359(5) ?
C23 H23A . .9300 ?
C24 C25 . 1.387(5) ?
C24 H24A . .9300 ?
C25 C26 . 1.376(5) ?
C25 H25A . .9300 ?
C26 C27 . 1.406(5) ?
C26 H26A . .9300 ?
C31 C32 . 1.439(5) ?
C31 H31A . .9300 ?
C32 C37 . 1.417(5) ?
C32 C33 . 1.417(5) ?
C33 C34 . 1.364(6) ?
C33 H33A . .9300 ?
C34 C35 . 1.397(6) ?
C34 H34A . .9300 ?
C35 C36 . 1.370(6) ?
C35 H35A . .9300 ?
C36 C37 . 1.413(5) ?
C36 H36A . .9300 ?
C41 C42 . 1.441(5) ?
C41 H41A . .9300 ?
C42 C43 . 1.417(5) ?
C42 C47 . 1.428(5) ?
C43 C44 . 1.358(7) ?
C43 H43A . .9300 ?
C44 C45 . 1.375(7) ?
C44 H44A . .9300 ?
C45 C46 . 1.384(6) ?
C45 H45A . .9300 ?
C46 C47 . 1.416(5) ?
C46 H46A . .9300 ?
