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#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214533.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_7214533
loop_
_publ_author_name
'Mehlana, Gift'
'Ramon, Gaëlle'
'Bourne, Susan A.'
_publ_section_title
;
 Methanol mediated crystal transformations in a solvatochromic metal
 organic framework constructed from Co(ii) and 4-(4-pyridyl) benzoate
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9521
_journal_paper_doi               10.1039/c3ce41064a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26.4 H24.2 Co N2 O7.1'
_chemical_formula_weight         542.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.7022(4)
_cell_length_b                   10.7022(4)
_cell_length_c                   22.8742(19)
_cell_measurement_temperature    173(2)
_cell_volume                     2268.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9657
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.9219
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             841
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         2578
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.1046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2944
_refine_ls_wR_factor_ref         0.3235
_reflns_number_gt                1836
_reflns_number_total             2578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41064a.txt
_cod_data_source_block           c:\gift\struct~2\copy(2~1\44co1mdy
_cod_original_sg_symbol_H-M      P32
_cod_original_formula_sum        'C26.40 H24.20 Co N2 O7.10'
_cod_database_code               7214533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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 0.3553(2) 0.6450(2) 0.3225(2) 0.0529(6) Uani 1 1 d .
N1A N 0.2118(15) 0.6643(18) 0.2627(5) 0.061(4) Uani 1 1 d .
C2A C 0.2512(18) 0.733(2) 0.2120(8) 0.078(5) Uani 1 1 d .
H2A H 0.3493 0.7699 0.2013 0.118 Uiso 1 1 calc R
C3A C 0.1728(17) 0.755(2) 0.1752(7) 0.082(6) Uani 1 1 d D
H3A H 0.2151 0.8119 0.1412 0.123 Uiso 1 1 calc R
C4A C 0.0264(18) 0.6959(16) 0.1859(6) 0.068(5) Uani 1 1 d D
C5A C -0.020(3) 0.614(3) 0.2332(10) 0.148(15) Uani 1 1 d D
H5A H -0.1211 0.5579 0.2400 0.223 Uiso 1 1 calc R
C6A C 0.073(3) 0.608(4) 0.2726(13) 0.146(14) Uani 1 1 d .
H6A H 0.0352 0.5610 0.3089 0.219 Uiso 1 1 calc R
C7A C -0.0666(16) 0.724(2) 0.1466(6) 0.064(4) Uani 1 1 d D
C8A C -0.007(4) 0.850(4) 0.1136(13) 0.140(10) Uiso 1 1 d .
H8A H 0.0913 0.9211 0.1178 0.210 Uiso 1 1 calc R
C9A C -0.096(3) 0.870(3) 0.0737(14) 0.132(9) Uiso 1 1 d .
H9A H -0.0537 0.9506 0.0481 0.198 Uiso 1 1 calc R
C10A C -0.2467(18) 0.773(2) 0.0706(7) 0.073(5) Uani 1 1 d .
C11A C -0.298(2) 0.668(3) 0.1083(11) 0.105(9) Uani 1 1 d .
H11A H -0.4000 0.6111 0.1111 0.157 Uiso 1 1 calc R
C12A C -0.2175(9) 0.6333(9) 0.1445(4) 0.092(6) Uiso 1 1 d .
H12A H -0.2632 0.5487 0.1679 0.137 Uiso 1 1 calc R
C13A C -0.3421(9) 0.8058(9) 0.0310(4) 0.078(5) Uani 1 1 d R
O14A O -0.2782(9) 0.9157(9) -0.0025(4) 0.133(8) Uani 1 1 d R
N1B N 0.3422(9) 0.7893(9) 0.3831(4) 0.059(4) Uani 1 1 d R
C2B C 0.403(2) 0.932(2) 0.3742(9) 0.075(5) Uani 1 1 d .
H2B H 0.4638 0.9724 0.3410 0.113 Uiso 1 1 calc R
C3B C 0.383(2) 1.022(2) 0.4101(8) 0.083(6) Uani 1 1 d D
H3B H 0.4278 1.1213 0.4003 0.125 Uiso 1 1 calc R
C4B C 0.3011(13) 0.9745(17) 0.4596(5) 0.063(4) Uani 1 1 d D
C5B C 0.246(2) 0.8317(19) 0.4689(7) 0.081(5) Uani 1 1 d D
H5B H 0.1926 0.7907 0.5037 0.121 Uiso 1 1 calc R
C6B C 0.263(2) 0.7437(19) 0.4310(8) 0.082(6) Uani 1 1 d .
H6B H 0.2160 0.6434 0.4395 0.123 Uiso 1 1 calc R
C7B C 0.274(2) 1.0659(18) 0.4989(7) 0.068(4) Uani 1 1 d D
C8B C 0.361(3) 1.210(2) 0.4987(10) 0.106(9) Uani 1 1 d .
H8B H 0.4401 1.2525 0.4723 0.159 Uiso 1 1 calc R
C9B C 0.337(3) 1.297(2) 0.5369(9) 0.095(7) Uani 1 1 d .
H9B H 0.4031 1.3981 0.5370 0.142 Uiso 1 1 calc R
C10B C 0.224(2) 1.2454(19) 0.5734(8) 0.071(5) Uani 1 1 d .
C11B C 0.130(3) 1.096(3) 0.5734(12) 0.110(7) Uani 1 1 d .
H11B H 0.0478 1.0543 0.5981 0.165 Uiso 1 1 calc R
C12B C 0.157(3) 1.008(3) 0.5378(9) 0.091(6) Uani 1 1 d .
H12B H 0.0946 0.9069 0.5395 0.137 Uiso 1 1 calc R
C13B C 0.198(2) 1.339(2) 0.6144(8) 0.078(5) Uani 1 1 d .
O14B O 0.2893(14) 1.4727(13) 0.6141(5) 0.064(3) Uani 1 1 d .
O15B O 0.087(2) 1.2778(15) 0.6470(9) 0.130(7) Uani 1 1 d .
C1C C 0.497(4) 0.510(3) 0.4072(14) 0.142(11) Uani 1 1 d .
H1C1 H 0.3951 0.4427 0.4159 0.212 Uiso 1 1 calc R
H1C2 H 0.5522 0.5389 0.4437 0.212 Uiso 1 1 calc R
H1C3 H 0.5344 0.4636 0.3815 0.212 Uiso 1 1 calc R
O2C O 0.5097(16) 0.6368(15) 0.3786(5) 0.068(3) Uani 1 1 d .
C1D C 0.486(4) 0.510(4) 0.2400(15) 0.151(12) Uiso 1 1 d .
H1D1 H 0.4851 0.5298 0.1982 0.226 Uiso 1 1 calc R
H1D2 H 0.4917 0.4220 0.2450 0.226 Uiso 1 1 calc R
H1D3 H 0.5705 0.5914 0.2584 0.226 Uiso 1 1 calc R
O2D O 0.3650(13) 0.4928(16) 0.2653(5) 0.069(3) Uani 1 1 d .
O15A O -0.4731(12) 0.7132(13) 0.0313(5) 0.060(3) Uani 1 1 d .
C1 C -0.145(9) 0.847(8) 0.660(3) 0.07(2) Uiso 0.20 1 d PD
O2 O -0.176(7) 1.057(4) 0.6997(19) 0.139(19) Uani 0.40 1 d P
O3 O -0.247(7) 0.268(7) 0.322(3) 0.080(16) Uiso 0.20 1 d PD
C10 C -0.319(8) 0.340(8) 0.303(4) 0.06(2) Uiso 0.20 1 d PD
O1 O -0.169(5) 0.764(5) 0.6094(18) 0.057(12) Uiso 0.20 1 d PD
O5 O -0.275(7) 1.174(7) 0.779(3) 0.123(18) Uiso 0.30 1 d P
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 0.0000 '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'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.0000 '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
O15A Co1 O14B 179.1(5) 3_455 2_774
O15A Co1 O2C 92.0(5) 3_455 .
O14B Co1 O2C 87.2(5) 2_774 .
O15A Co1 N1B 89.8(4) 3_455 .
O14B Co1 N1B 90.5(4) 2_774 .
O2C Co1 N1B 88.3(4) . .
O15A Co1 O2D 87.8(5) 3_455 .
O14B Co1 O2D 91.9(5) 2_774 .
O2C Co1 O2D 90.2(5) . .
N1B Co1 O2D 177.1(5) . .
O15A Co1 N1A 91.9(5) 3_455 .
O14B Co1 N1A 89.0(5) 2_774 .
O2C Co1 N1A 176.2(6) . .
N1B Co1 N1A 92.0(4) . .
O2D Co1 N1A 89.6(5) . .
C6A N1A C2A 112.2(16) . .
C6A N1A Co1 123.2(13) . .
C2A N1A Co1 124.5(11) . .
C3A C2A N1A 128.1(17) . .
C2A C3A C4A 119.3(15) . .
C5A C4A C3A 114.4(19) . .
C5A C4A C7A 124.2(18) . .
C3A C4A C7A 121.4(15) . .
C4A C5A C6A 122(2) . .
N1A C6A C5A 123.2(19) . .
C8A C7A C12A 117.2(19) . .
C8A C7A C4A 120(2) . .
C12A C7A C4A 122.5(14) . .
C7A C8A C9A 119(3) . .
C8A C9A C10A 122(3) . .
C11A C10A C9A 116(2) . .
C11A C10A C13A 123.2(15) . .
C9A C10A C13A 120.5(19) . .
C10A C11A C12A 125.7(18) . .
C11A C12A C7A 119.5(13) . .
O15A C13A O14A 127.3(6) . .
O15A C13A C10A 115.4(10) . .
O14A C13A C10A 116.9(7) . .
C6B N1B C2B 113.8(13) . .
C6B N1B Co1 122.3(9) . .
C2B N1B Co1 123.7(10) . .
N1B C2B C3B 123.6(17) . .
C2B C3B C4B 122(2) . .
C5B C4B C3B 112.7(17) . .
C5B C4B C7B 122.7(14) . .
C3B C4B C7B 124.6(16) . .
C4B C5B C6B 123.3(15) . .
N1B C6B C5B 123.9(15) . .
C8B C7B C12B 117.4(19) . .
C8B C7B C4B 120.6(16) . .
C12B C7B C4B 122.0(16) . .
C7B C8B C9B 121(2) . .
C10B C9B C8B 123(2) . .
C9B C10B C11B 117.2(19) . .
C9B C10B C13B 123.0(18) . .
C11B C10B C13B 119.8(18) . .
C12B C11B C10B 120(2) . .
C11B C12B C7B 122(2) . .
O14B C13B O15B 125.5(17) . .
O14B C13B C10B 117.0(16) . .
O15B C13B C10B 117.5(18) . .
C13B O14B Co1 131.1(12) . 3_575
C1C O2C Co1 126.8(15) . .
C1D O2D Co1 124.7(18) . .
C13A O15A Co1 130.4(8) . 2_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O15A 2.064(12) 3_455
Co1 O14B 2.072(12) 2_774
Co1 O2C 2.128(13) .
Co1 N1B 2.131(9) .
Co1 O2D 2.132(12) .
Co1 N1A 2.142(14) .
N1A C6A 1.32(3) .
N1A C2A 1.32(2) .
C2A C3A 1.29(2) .
C3A C4A 1.39(2) .
C4A C5A 1.32(3) .
C4A C7A 1.48(2) .
C5A C6A 1.37(4) .
C7A C8A 1.39(4) .
C7A C12A 1.409(17) .
C8A C9A 1.41(4) .
C9A C10A 1.42(3) .
C10A C11A 1.30(3) .
C10A C13A 1.530(19) .
C11A C12A 1.38(2) .
C13A O15A 1.248(14) .
C13A O14A 1.2773 .
N1B C6B 1.318(18) .
N1B C2B 1.34(2) .
C2B C3B 1.36(3) .
C3B C4B 1.37(2) .
C4B C5B 1.35(2) .
C4B C7B 1.46(2) .
C5B C6B 1.36(3) .
C7B C8B 1.34(3) .
C7B C12B 1.40(3) .
C8B C9B 1.40(3) .
C9B C10B 1.34(3) .
C10B C11B 1.40(3) .
C10B C13B 1.50(2) .
C11B C12B 1.37(3) .
C13B O14B 1.27(2) .
C13B O15B 1.27(2) .
O14B Co1 2.072(12) 3_575
C1C O2C 1.45(3) .
C1D O2D 1.35(4) .
O15A Co1 2.064(12) 2_564
C1 O1 1.396(11) .
O3 C10 1.406(11) .
