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#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214531.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_7214531
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            'C26.5 H27.75 Co N2 O7.38'
_chemical_formula_weight         551.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.6591(11)
_cell_length_b                   22.6591(11)
_cell_length_c                   12.7035(12)
_cell_measurement_temperature    173(2)
_cell_volume                     6522.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43343
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.8953
_exptl_absorpt_correction_T_min  0.8857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2294
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         8130
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0666
_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)+(0.1429P)²+6.5693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                6087
_reflns_number_total             8130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41064a.txt
_cod_data_source_block           c:\gift\struct~2\copyof~1\44co1m3
_cod_original_sg_symbol_H-M      P4212
_cod_original_formula_sum        'C26.50 H27.75 Co N2 O7.38'
_cod_database_code               7214531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z'
'-x, -y, z'
'y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'y, x, -z'
'-y, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25688(2) 0.26245(2) 0.24712(4) 0.02489(17) Uani 1 1 d . . .
O15B O 0.28321(16) 0.31553(14) 0.1260(2) 0.0322(7) Uani 1 1 d . . .
O14A O 0.20525(14) 0.24737(17) 0.3771(2) 0.0352(7) Uani 1 1 d . . .
O15A O 0.16078(14) 0.29198(16) 0.2454(3) 0.0389(7) Uani 1 1 d . . .
C13A C 0.1598(2) 0.2719(2) 0.3371(3) 0.0304(9) Uani 1 1 d . . .
N1A N -0.16428(16) 0.26085(19) 0.6832(3) 0.0294(8) Uani 1 1 d . . .
O14B O 0.27737(18) 0.36030(15) 0.2789(3) 0.0374(8) Uani 1 1 d . . .
C10A C 0.1044(2) 0.2762(2) 0.4024(3) 0.0316(10) Uani 1 1 d . . .
N1B N 0.26044(18) 0.68707(17) -0.1604(3) 0.0289(8) Uani 1 1 d . . .
C10B C 0.2889(2) 0.4200(2) 0.1246(3) 0.0320(10) Uani 1 1 d . . .
C7A C 0.0002(2) 0.2768(2) 0.5182(3) 0.0339(10) Uani 1 1 d . . .
C9A C 0.1016(2) 0.2464(2) 0.4986(4) 0.0392(11) Uani 1 1 d . . .
H9A H 0.1351 0.2259 0.5246 0.047 Uiso 1 1 calc R . .
C13B C 0.2839(2) 0.3624(2) 0.1793(3) 0.0293(9) Uani 1 1 d . . .
C7B C 0.2862(3) 0.5279(2) 0.0162(4) 0.0361(11) Uani 1 1 d . . .
C4B C 0.2788(2) 0.5843(2) -0.0429(3) 0.0337(10) Uani 1 1 d . . .
C3A C -0.0568(2) 0.2741(2) 0.5762(4) 0.0327(10) Uani 1 1 d . . .
C4A C -0.1100(2) 0.2737(2) 0.5228(3) 0.0341(11) Uani 1 1 d . . .
H4A H -0.1107 0.2780 0.4484 0.041 Uiso 1 1 calc R . .
C5B C 0.2429(2) 0.6291(2) -0.0055(4) 0.0344(10) Uani 1 1 d . . .
H5B H 0.2242 0.6255 0.0611 0.041 Uiso 1 1 calc R . .
C8A C 0.0496(2) 0.2471(3) 0.5556(4) 0.0405(12) Uani 1 1 d . . .
H8A H 0.0476 0.2271 0.6212 0.049 Uiso 1 1 calc R . .
C8B C 0.2976(3) 0.4744(2) -0.0361(4) 0.0395(12) Uani 1 1 d . . .
H8B H 0.3046 0.4748 -0.1098 0.047 Uiso 1 1 calc R . .
C2B C 0.2959(2) 0.6443(2) -0.1952(3) 0.0347(11) Uani 1 1 d . . .
H2B H 0.3144 0.6492 -0.2617 0.042 Uiso 1 1 calc R . .
C6A C -0.1623(2) 0.2670(2) 0.5785(4) 0.0327(10) Uani 1 1 d . . .
H6A H -0.1984 0.2668 0.5405 0.039 Uiso 1 1 calc R . .
C11A C 0.0562(2) 0.3071(2) 0.3666(4) 0.0370(11) Uani 1 1 d . . .
H11A H 0.0584 0.3281 0.3020 0.044 Uiso 1 1 calc R . .
C6B C 0.2348(2) 0.6789(2) -0.0654(4) 0.0324(10) Uani 1 1 d . . .
H6B H 0.2098 0.7091 -0.0388 0.039 Uiso 1 1 calc R . .
C2A C -0.1127(2) 0.2638(3) 0.7354(4) 0.0428(12) Uani 1 1 d . . .
H2A H -0.1134 0.2616 0.8100 0.051 Uiso 1 1 calc R . .
C25 C -0.0590(2) 0.2698(3) 0.6859(4) 0.0455(14) Uani 1 1 d . . .
H25 H -0.0237 0.2710 0.7261 0.055 Uiso 1 1 calc R . .
C12A C 0.0045(2) 0.3077(3) 0.4245(4) 0.0390(11) Uani 1 1 d . . .
H12A H -0.0285 0.3295 0.3997 0.047 Uiso 1 1 calc R . .
C11B C 0.2803(3) 0.4730(2) 0.1787(4) 0.0409(12) Uani 1 1 d . . .
H11B H 0.2754 0.4725 0.2530 0.049 Uiso 1 1 calc R . .
C12B C 0.2787(3) 0.5262(2) 0.1255(4) 0.0426(13) Uani 1 1 d . . .
H12B H 0.2725 0.5619 0.1633 0.051 Uiso 1 1 calc R . .
C9B C 0.2987(2) 0.4218(2) 0.0167(4) 0.0368(11) Uani 1 1 d . . .
H9B H 0.3062 0.3862 -0.0207 0.044 Uiso 1 1 calc R . .
C3B C 0.3069(3) 0.5934(2) -0.1397(4) 0.0398(12) Uani 1 1 d . . .
H3B H 0.3334 0.5646 -0.1668 0.048 Uiso 1 1 calc R . .
OW1 O 0.3801(3) 0.3941(4) 0.3917(5) 0.0463(19) Uani 0.50 1 d P A -21
O1C O 0.1014(4) 0.0875(4) 0.3863(6) 0.121(3) Uiso 1 1 d . . .
O1E O 0.8874(4) 0.0169(4) 0.2774(7) 0.136(3) Uiso 1 1 d D . .
C2C C 0.0529(6) 0.1145(6) 0.3460(10) 0.119(4) Uiso 1 1 d . . .
OW2 O 0.121(2) 0.409(2) 0.159(3) 0.079(12) Uiso 0.13 1 d P . .
O1D O 0.1176(7) 0.5597(7) -0.1960(12) 0.113(5) Uiso 0.50 1 d P . .
C2D C 0.1104(10) 0.5544(10) -0.0695(18) 0.105(7) Uiso 0.50 1 d P . .
C3 C 0.9205(5) 0.0501(5) 0.2040(9) 0.111(4) Uiso 1 1 d D . .
OW3 O 1.0000 0.0000 0.1608(15) 0.113(6) Uiso 0.50 2 d SP . .
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'
N N 0.0061 0.0033 '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
O15B Co1 O14A 150.56(15) . .
O15B Co1 N1A 102.79(15) . 5_556
O14A Co1 N1A 96.06(14) . 5_556
O15B Co1 N1B 98.06(13) . 6_545
O14A Co1 N1B 100.53(15) . 6_545
N1A Co1 N1B 100.46(16) 5_556 6_545
O15B Co1 O15A 95.67(13) . .
O14A Co1 O15A 60.79(12) . .
N1A Co1 O15A 155.13(14) 5_556 .
N1B Co1 O15A 93.20(15) 6_545 .
O15B Co1 O14B 60.37(12) . .
O14A Co1 O14B 97.72(13) . .
N1A Co1 O14B 89.81(15) 5_556 .
N1B Co1 O14B 157.92(13) 6_545 .
O15A Co1 O14B 84.93(14) . .
O15B Co1 C13A 123.64(15) . .
O14A Co1 C13A 30.76(14) . .
N1A Co1 C13A 126.18(15) 5_556 .
N1B Co1 C13A 98.49(15) 6_545 .
O15A Co1 C13A 30.04(13) . .
O14B Co1 C13A 90.87(14) . .
O15B Co1 C13B 30.11(13) . .
O14A Co1 C13B 124.60(15) . .
N1A Co1 C13B 99.68(16) 5_556 .
N1B Co1 C13B 127.63(15) 6_545 .
O15A Co1 C13B 87.96(14) . .
O14B Co1 C13B 30.44(13) . .
C13A Co1 C13B 107.28(16) . .
C13B O15B Co1 95.4(3) . .
C13A O14A Co1 93.9(3) . .
C13A O15A Co1 84.3(3) . .
O15A C13A O14A 121.0(4) . .
O15A C13A C10A 120.2(4) . .
O14A C13A C10A 118.8(4) . .
O15A C13A Co1 65.6(2) . .
O14A C13A Co1 55.4(2) . .
C10A C13A Co1 173.9(3) . .
C6A N1A C2A 117.1(4) . .
C6A N1A Co1 118.8(3) . 5_456
C2A N1A Co1 123.6(3) . 5_456
C13B O14B Co1 83.4(3) . .
C11A C10A C9A 120.0(4) . .
C11A C10A C13A 120.8(4) . .
C9A C10A C13A 119.2(4) . .
C2B N1B C6B 117.1(4) . .
C2B N1B Co1 122.5(3) . 6
C6B N1B Co1 120.4(3) . 6
C9B C10B C11B 118.9(4) . .
C9B C10B C13B 120.0(4) . .
C11B C10B C13B 121.0(4) . .
C12A C7A C8A 118.8(5) . .
C12A C7A C3A 120.5(5) . .
C8A C7A C3A 120.6(4) . .
C8A C9A C10A 119.4(5) . .
O15B C13B O14B 120.1(4) . .
O15B C13B C10B 119.4(4) . .
O14B C13B C10B 120.4(4) . .
O15B C13B Co1 54.4(2) . .
O14B C13B Co1 66.2(3) . .
C10B C13B Co1 168.0(3) . .
C12B C7B C8B 117.9(4) . .
C12B C7B C4B 120.5(4) . .
C8B C7B C4B 121.5(4) . .
C5B C4B C3B 117.5(4) . .
C5B C4B C7B 121.5(4) . .
C3B C4B C7B 121.1(4) . .
C4A C3A C25 117.3(4) . .
C4A C3A C7A 120.9(4) . .
C25 C3A C7A 121.8(4) . .
C3A C4A C6A 119.6(4) . .
C6B C5B C4B 119.4(4) . .
C9A C8A C7A 120.8(5) . .
C9B C8B C7B 121.5(4) . .
N1B C2B C3B 123.3(4) . .
N1A C6A C4A 123.1(4) . .
C10A C11A C12A 120.1(4) . .
N1B C6B C5B 123.4(4) . .
N1A C2A C25 123.2(4) . .
C2A C25 C3A 119.6(5) . .
C7A C12A C11A 120.8(5) . .
C12B C11B C10B 120.8(4) . .
C11B C12B C7B 120.4(5) . .
C8B C9B C10B 120.4(4) . .
C2B C3B C4B 119.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O15B 2.042(3) .
Co1 O14A 2.052(3) .
Co1 N1A 2.063(4) 5_556
Co1 N1B 2.070(4) 6_545
Co1 O15A 2.278(3) .
Co1 O14B 2.301(4) .
Co1 C13A 2.489(5) .
Co1 C13B 2.499(5) .
O15B C13B 1.259(6) .
O14A C13A 1.276(6) .
O15A C13A 1.252(6) .
C13A C10A 1.507(6) .
N1A C6A 1.338(6) .
N1A C2A 1.345(6) .
N1A Co1 2.063(4) 5_456
O14B C13B 1.275(5) .
C10A C11A 1.374(7) .
C10A C9A 1.398(7) .
N1B C2B 1.335(6) .
N1B C6B 1.353(6) .
N1B Co1 2.070(4) 6
C10B C9B 1.389(6) .
C10B C11B 1.399(7) .
C10B C13B 1.483(6) .
C7A C12A 1.384(7) .
C7A C8A 1.390(7) .
C7A C3A 1.488(6) .
C9A C8A 1.383(7) .
C7B C12B 1.400(6) .
C7B C8B 1.406(7) .
C7B C4B 1.493(6) .
C4B C5B 1.384(7) .
C4B C3B 1.400(7) .
C3A C4A 1.382(7) .
C3A C25 1.398(6) .
C4A C6A 1.390(7) .
C5B C6B 1.373(7) .
C8B C9B 1.369(7) .
C2B C3B 1.374(7) .
C11A C12A 1.384(7) .
C2A C25 1.377(7) .
C11B C12B 1.382(7) .
O1C C2C 1.358(14) .
O1E C3 1.413(7) .
O1D C2D 1.62(3) .
