#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:36:29 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179588 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/53/4505341.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_4505341
loop_
_publ_author_name
'Cheng, Deping'
'Khan, Masood A.'
'Houser, Robert P.'
_publ_section_title
;
 Structural Variability of Cobalt(II) Coordination Polymers:  Three
 Polymorphs of Co3(TMA)2[TMA = Trimesate, C6H3(COO)33-]
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              599
_journal_paper_doi               10.1021/cg0342415
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C18 H42 Co3 O30'
_chemical_formula_weight         915.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.008(4)
_cell_angle_beta                 102.553(6)
_cell_angle_gamma                107.344(7)
_cell_formula_units_Z            1
_cell_length_a                   6.6542(5)
_cell_length_b                   10.7114(7)
_cell_length_c                   12.3565(7)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.78
_cell_measurement_theta_min      4.82
_cell_volume                     797.08(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3947
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.8184
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             471
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0042(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3617
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0384P)²+0.2799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                3098
_reflns_number_total             3617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0342415si20031202_042258.cif
_cod_data_source_block           bh246a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        797.08(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.0000 1.0000 0.0000 0.01227(11) Uani 1 2 d S
Co2 Co -0.49169(5) 0.25832(3) -0.41309(2) 0.01254(10) Uani 1 1 d .
O1 O -0.1203(3) 0.80793(14) 0.01544(13) 0.0169(3) Uani 1 1 d .
O2 O -0.0727(3) 0.83527(15) 0.20377(13) 0.0180(3) Uani 1 1 d .
O3 O -0.3301(3) 0.21919(16) 0.23806(13) 0.0222(3) Uani 1 1 d .
O4 O -0.1858(3) 0.42350(15) 0.35482(12) 0.0164(3) Uani 1 1 d .
O5 O -0.3871(3) 0.37021(14) -0.24637(12) 0.0150(3) Uani 1 1 d .
O6 O -0.3773(3) 0.19129(16) -0.17820(13) 0.0232(4) Uani 1 1 d .
O7 O 0.0299(3) 0.91600(16) -0.16397(13) 0.0196(3) Uani 1 1 d D
O8 O 0.3152(3) 1.00733(16) 0.08061(14) 0.0206(3) Uani 1 1 d D
O9 O -0.6874(3) 0.37106(16) -0.46999(14) 0.0198(3) Uani 1 1 d D
O10 O -0.2223(3) 0.38159(16) -0.44537(13) 0.0199(3) Uani 1 1 d D
O11 O -0.3132(3) 0.12242(16) -0.39010(14) 0.0219(3) Uani 1 1 d D
O12 O -0.7727(3) 0.13344(16) -0.38825(13) 0.0169(3) Uani 1 1 d D
O13 O -0.6026(3) 0.15237(16) -0.58867(13) 0.0200(3) Uani 1 1 d D
O14 O -0.1283(3) 0.13472(17) 0.42525(14) 0.0209(3) Uani 1 1 d D
O15 O -0.7225(3) 0.36595(19) -0.69904(15) 0.0305(4) Uani 1 1 d D
C1 C -0.1224(3) 0.7631(2) 0.10330(17) 0.0126(4) Uani 1 1 d .
C2 C -0.1875(3) 0.61312(19) 0.08576(16) 0.0110(4) Uani 1 1 d .
C3 C -0.2443(3) 0.5343(2) -0.02487(16) 0.0117(4) Uani 1 1 d .
H3A H -0.2424 0.5764 -0.0870 0.014 Uiso 1 1 calc R
C4 C -0.3036(3) 0.3954(2) -0.04540(16) 0.0115(4) Uani 1 1 d .
C5 C -0.3604(3) 0.3118(2) -0.16461(16) 0.0122(4) Uani 1 1 d .
C6 C -0.3077(3) 0.33370(19) 0.04602(16) 0.0122(4) Uani 1 1 d .
H6A H -0.3477 0.2386 0.0327 0.015 Uiso 1 1 calc R
C7 C -0.2532(3) 0.4112(2) 0.15673(16) 0.0124(4) Uani 1 1 d .
C8 C -0.2577(3) 0.3458(2) 0.25606(17) 0.0129(4) Uani 1 1 d .
C9 C -0.1918(3) 0.55120(19) 0.17601(16) 0.0118(4) Uani 1 1 d .
H9A H -0.1528 0.6043 0.2516 0.014 Uiso 1 1 calc R
H7D H 0.146(5) 0.894(4) -0.160(3) 0.058(12) Uiso 1 1 d D
H7E H 0.048(6) 0.987(3) -0.193(3) 0.043(9) Uiso 1 1 d D
H8D H 0.324(6) 0.936(3) 0.103(3) 0.037(9) Uiso 1 1 d D
H8E H 0.408(5) 1.083(2) 0.124(2) 0.036(9) Uiso 1 1 d D
H9D H -0.689(5) 0.386(3) -0.5368(18) 0.033(8) Uiso 1 1 d D
H9E H -0.704(6) 0.438(3) -0.429(3) 0.043(9) Uiso 1 1 d D
H10D H -0.103(4) 0.438(3) -0.395(2) 0.032(8) Uiso 1 1 d D
H10E H -0.208(6) 0.381(4) -0.5140(19) 0.045(10) Uiso 1 1 d D
H11D H -0.227(6) 0.131(5) -0.435(3) 0.076(14) Uiso 1 1 d D
H11E H -0.224(6) 0.148(5) -0.321(2) 0.077(15) Uiso 1 1 d D
H12D H -0.801(5) 0.153(3) -0.3239(18) 0.023(7) Uiso 1 1 d D
H12E H -0.789(5) 0.049(2) -0.399(3) 0.034(8) Uiso 1 1 d D
H13D H -0.544(6) 0.185(4) -0.639(3) 0.052(11) Uiso 1 1 d D
H13E H -0.614(6) 0.069(2) -0.599(3) 0.045(10) Uiso 1 1 d D
H14D H 0.009(3) 0.177(4) 0.449(3) 0.066(13) Uiso 1 1 d D
H14E H -0.172(6) 0.173(3) 0.373(2) 0.048(10) Uiso 1 1 d D
H15D H -0.796(5) 0.295(2) -0.752(2) 0.037(9) Uiso 1 1 d D
H15E H -0.698(5) 0.435(3) -0.729(3) 0.036(9) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O1 180.0 . 2_575
O1 Co1 O8 90.80(6) . 2_575
O1 Co1 O8 89.20(6) 2_575 2_575
O1 Co1 O8 89.20(6) . .
O1 Co1 O8 90.80(6) 2_575 .
O8 Co1 O8 180.0 2_575 .
O1 Co1 O7 87.04(6) . .
O1 Co1 O7 92.96(6) 2_575 .
O8 Co1 O7 89.14(7) 2_575 .
O8 Co1 O7 90.86(7) . .
O1 Co1 O7 92.96(6) . 2_575
O1 Co1 O7 87.04(6) 2_575 2_575
O8 Co1 O7 90.86(7) 2_575 2_575
O8 Co1 O7 89.14(7) . 2_575
O7 Co1 O7 180.00(4) . 2_575
O10 Co2 O12 177.22(6) . .
O10 Co2 O5 89.99(6) . .
O12 Co2 O5 92.18(6) . .
O10 Co2 O9 92.79(7) . .
O12 Co2 O9 85.35(7) . .
O5 Co2 O9 93.43(6) . .
O10 Co2 O13 88.69(6) . .
O12 Co2 O13 89.06(6) . .
O5 Co2 O13 176.73(6) . .
O9 Co2 O13 83.64(6) . .
O10 Co2 O11 86.78(7) . .
O12 Co2 O11 94.64(7) . .
O5 Co2 O11 97.94(6) . .
O9 Co2 O11 168.62(6) . .
O13 Co2 O11 84.98(6) . .
C1 O1 Co1 130.01(13) . .
C5 O5 Co2 119.55(13) . .
O1 C1 O2 124.74(19) . .
O1 C1 C2 116.23(17) . .
O2 C1 C2 119.03(17) . .
C9 C2 C3 119.31(18) . .
C9 C2 C1 121.91(17) . .
C3 C2 C1 118.78(17) . .
C4 C3 C2 120.97(18) . .
C3 C4 C6 119.39(17) . .
C3 C4 C5 120.49(17) . .
C6 C4 C5 120.11(17) . .
O6 C5 O5 123.87(18) . .
O6 C5 C4 118.80(17) . .
O5 C5 C4 117.32(17) . .
C7 C6 C4 120.18(18) . .
C6 C7 C9 119.66(17) . .
C6 C7 C8 120.71(18) . .
C9 C7 C8 119.63(17) . .
O3 C8 O4 123.40(18) . .
O3 C8 C7 119.72(18) . .
O4 C8 C7 116.88(18) . .
C2 C9 C7 120.47(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0291(14) .
Co1 O1 2.0291(14) 2_575
Co1 O8 2.0899(16) 2_575
Co1 O8 2.0899(16) .
Co1 O7 2.1598(15) .
Co1 O7 2.1598(15) 2_575
Co2 O10 2.0445(16) .
Co2 O12 2.0656(16) .
Co2 O5 2.0666(14) .
Co2 O9 2.1105(16) .
Co2 O13 2.1385(16) .
Co2 O11 2.1505(17) .
O1 C1 1.255(2) .
O2 C1 1.272(2) .
O3 C8 1.261(3) .
O4 C8 1.265(2) .
O5 C5 1.277(2) .
O6 C5 1.243(2) .
C1 C2 1.500(3) .
C2 C9 1.385(3) .
C2 C3 1.396(3) .
C3 C4 1.385(3) .
C4 C6 1.397(3) .
C4 C5 1.503(3) .
C6 C7 1.393(3) .
C7 C9 1.397(3) .
C7 C8 1.507(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7D O3 0.867(36) 2.22(3) 3.005(2) 150(4) 2_565
O7 H7E O2 0.872(18) 1.89(2) 2.728(2) 159(3) 2_575
O8 H8D O6 0.869(18) 1.837(19) 2.695(2) 168(3) 2_565
O8 H8E O3 0.864(18) 1.98(2) 2.817(2) 163(3) 1_665
O9 H9D O15 0.865(18) 1.94(2) 2.779(2) 164(3) .
O9 H9E O4 0.859(37) 2.03(2) 2.868(2) 167(3) 2_465
O10 H10D O4 0.875(18) 1.95(2) 2.748(2) 152(3) 2_565
O10 H10E O4 0.873(18) 1.77(2) 2.627(2) 165(3) 1_554
O11 H11D O14 0.876(36) 1.98(2) 2.820(2) 160(4) 1_554
O11 H11E O6 0.879(36) 2.27(4) 2.766(2) 116(4) .
O12 H12D O2 0.865(17) 1.863(18) 2.711(2) 166(3) 2_465
O12 H12E O14 0.858(18) 1.837(19) 2.688(2) 171(3) 2_455
O13 H13D O3 0.871(33) 2.29(2) 3.127(2) 160(3) 1_554
O13 H13E O11 0.861(18) 1.94(2) 2.785(2) 169(3) 2_454
O14 H14D O12 0.849(19) 2.41(4) 2.927(2) 120(3) 1_656
O14 H14E O3 0.862(18) 1.98(2) 2.829(2) 166(4) .
O15 H15D O7 0.855(18) 2.25(2) 3.063(3) 158(3) 2_464
O15 H15E O5 0.860(18) 2.09(2) 2.925(2) 164(3) 2_464
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O8 Co1 O1 C1 -115.40(18) 2_575
O8 Co1 O1 C1 64.60(18) .
O7 Co1 O1 C1 155.51(19) .
O7 Co1 O1 C1 -24.49(19) 2_575
O10 Co2 O5 C5 -124.10(15) .
O12 Co2 O5 C5 57.64(15) .
O9 Co2 O5 C5 143.11(15) .
O11 Co2 O5 C5 -37.35(16) .
Co1 O1 C1 O2 10.4(3) .
Co1 O1 C1 C2 -169.25(13) .
O1 C1 C2 C9 178.63(18) .
O2 C1 C2 C9 -1.0(3) .
O1 C1 C2 C3 -1.1(3) .
O2 C1 C2 C3 179.23(19) .
C9 C2 C3 C4 -0.4(3) .
C1 C2 C3 C4 179.36(18) .
C2 C3 C4 C6 0.4(3) .
C2 C3 C4 C5 -178.85(18) .
Co2 O5 C5 O6 5.8(3) .
Co2 O5 C5 C4 -174.71(13) .
C3 C4 C5 O6 168.2(2) .
C6 C4 C5 O6 -11.0(3) .
C3 C4 C5 O5 -11.3(3) .
C6 C4 C5 O5 169.44(18) .
C3 C4 C6 C7 0.2(3) .
C5 C4 C6 C7 179.44(18) .
C4 C6 C7 C9 -0.8(3) .
C4 C6 C7 C8 179.78(18) .
C6 C7 C8 O3 -6.3(3) .
C9 C7 C8 O3 174.2(2) .
C6 C7 C8 O4 173.33(19) .
C9 C7 C8 O4 -6.1(3) .
C3 C2 C9 C7 -0.2(3) .
C1 C2 C9 C7 -179.97(19) .
C6 C7 C9 C2 0.8(3) .
C8 C7 C9 C2 -179.75(18) .
