#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:52:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180484 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215301.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_7215301
loop_
_publ_author_name
'Cui, Ke-Hui'
'Yao, Shi-Yan'
'Li, Hai-Qin'
'Li, Yan-Tao'
'Zhao, Hai-Ping'
'Jiang, Chun-Jie'
'Tian, Yun-Qi'
_publ_section_title
;
 Acentric and chiral four-connected metal--organic frameworks based on the
 racemic binaphthol-like chiral ligand of 4-(1-H(or
 methyl)-imidaozol-1-yl)benzoic acid
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3432
_journal_paper_doi               10.1039/c0ce00789g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C26 H29.5 Co N5 O6.25'
_chemical_formula_sum            'C26 H29.5 Co N5 O6.3'
_chemical_formula_weight         573.97
_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            4
_cell_length_a                   18.5718(9)
_cell_length_b                   18.5718(9)
_cell_length_c                   7.7776(8)
_cell_measurement_reflns_used    79
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      1.52
_cell_volume                     2682.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12408
_diffrn_reflns_theta_full        24.06
_diffrn_reflns_theta_max         24.06
_diffrn_reflns_theta_min         2.19
_diffrn_standards_interval_time  '10 Sec.'
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1195
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       0.0100(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0509
_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)+(0.0880P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                1839
_reflns_number_total             2128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00789g.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P42(1)2
_cod_database_code               7215301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, 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
Co1 Co 0.27655(2) 0.27655(2) 0.5000 0.0363(3) Uani 1 2 d S
C1 C -0.1223(3) 0.2314(2) -0.2832(6) 0.0544(12) Uani 1 1 d .
C2 C -0.0704(2) 0.2459(2) -0.1385(5) 0.0471(12) Uani 1 1 d .
C3 C -0.0942(2) 0.2484(2) 0.0308(6) 0.0537(12) Uani 1 1 d .
H3A H -0.1427 0.2405 0.0541 0.064 Uiso 1 1 calc R
C4 C 0.0017(3) 0.2567(3) -0.1688(6) 0.0595(13) Uani 1 1 d .
H4A H 0.0189 0.2535 -0.2809 0.071 Uiso 1 1 calc R
C5 C -0.0479(2) 0.2622(3) 0.1648(6) 0.0527(12) Uani 1 1 d .
H5A H -0.0647 0.2635 0.2774 0.063 Uiso 1 1 calc R
C6 C 0.0492(2) 0.2720(3) -0.0376(6) 0.0621(13) Uani 1 1 d .
H6A H 0.0975 0.2808 -0.0619 0.075 Uiso 1 1 calc R
C7 C 0.0251(2) 0.2743(3) 0.1290(6) 0.0503(11) Uani 1 1 d .
C8 C 0.0645(2) 0.3475(2) 0.3807(6) 0.0521(11) Uani 1 1 d .
H8A H 0.0256 0.3789 0.3872 0.063 Uiso 1 1 calc R
C9 C 0.1347(2) 0.2561(2) 0.3055(5) 0.0486(10) Uani 1 1 d .
C10 C 0.1607(3) 0.1895(3) 0.2285(7) 0.089(2) Uani 1 1 d .
H10A H 0.1278 0.1741 0.1408 0.134 Uiso 1 1 calc R
H10B H 0.1643 0.1529 0.3155 0.134 Uiso 1 1 calc R
H10C H 0.2073 0.1975 0.1786 0.134 Uiso 1 1 calc R
C11 C 0.1239(2) 0.3486(2) 0.4795(6) 0.0522(11) Uani 1 1 d .
H11A H 0.1336 0.3823 0.5650 0.063 Uiso 1 1 calc R
N1 N 0.07237(18) 0.2903(2) 0.2670(4) 0.0469(9) Uani 1 1 d .
N2 N 0.16909(16) 0.29086(16) 0.4331(4) 0.0416(8) Uani 1 1 d .
O1 O -0.10164(18) 0.22058(18) -0.4322(4) 0.0657(9) Uani 1 1 d .
O2 O -0.18908(19) 0.23509(18) -0.2484(4) 0.0646(9) Uani 1 1 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'
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
O2 Co1 O2 163.4(2) 3_556 6
O2 Co1 N2 95.55(13) 3_556 .
O2 Co1 N2 94.18(13) 6 .
O2 Co1 N2 94.18(13) 3_556 7_556
O2 Co1 N2 95.55(13) 6 7_556
N2 Co1 N2 107.93(18) . 7_556
O2 Co1 O1 59.17(13) 3_556 3_556
O2 Co1 O1 108.02(13) 6 3_556
N2 Co1 O1 87.39(12) . 3_556
N2 Co1 O1 151.01(12) 7_556 3_556
O2 Co1 O1 108.02(13) 3_556 6
O2 Co1 O1 59.17(13) 6 6
N2 Co1 O1 151.01(12) . 6
N2 Co1 O1 87.39(12) 7_556 6
O1 Co1 O1 90.39(17) 3_556 6
O1 C1 O2 120.7(4) . .
O1 C1 C2 122.1(4) . .
O2 C1 C2 117.1(4) . .
C4 C2 C3 117.9(4) . .
C4 C2 C1 121.4(4) . .
C3 C2 C1 120.7(4) . .
C5 C3 C2 121.7(4) . .
C5 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C2 C4 C6 121.8(4) . .
C2 C4 H4A 119.1 . .
C6 C4 H4A 119.1 . .
C3 C5 C7 118.9(4) . .
C3 C5 H5A 120.5 . .
C7 C5 H5A 120.5 . .
C7 C6 C4 119.7(4) . .
C7 C6 H6A 120.1 . .
C4 C6 H6A 120.1 . .
C6 C7 C5 119.9(4) . .
C6 C7 N1 121.2(4) . .
C5 C7 N1 118.8(4) . .
C11 C8 N1 106.8(4) . .
C11 C8 H8A 126.6 . .
N1 C8 H8A 126.6 . .
N2 C9 N1 110.1(4) . .
N2 C9 C10 123.6(4) . .
N1 C9 C10 126.3(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 N2 109.3(4) . .
C8 C11 H11A 125.4 . .
N2 C11 H11A 125.4 . .
C9 N1 C8 107.9(3) . .
C9 N1 C7 126.8(4) . .
C8 N1 C7 125.2(4) . .
C9 N2 C11 105.7(3) . .
C9 N2 Co1 125.4(3) . .
C11 N2 Co1 127.2(2) . .
C1 O1 Co1 84.7(3) . 4_454
C1 O2 Co1 95.4(3) . 4_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.070(3) 3_556
Co1 O2 2.070(3) 6
Co1 N2 2.080(3) .
Co1 N2 2.080(3) 7_556
Co1 O1 2.323(3) 3_556
Co1 O1 2.323(3) 6
C1 O1 1.237(5) .
C1 O2 1.272(6) .
C1 C2 1.506(6) .
C2 C4 1.374(7) .
C2 C3 1.389(6) .
C3 C5 1.376(6) .
C3 H3A 0.9300 .
C4 C6 1.379(7) .
C4 H4A 0.9300 .
C5 C7 1.401(6) .
C5 H5A 0.9300 .
C6 C7 1.372(7) .
C6 H6A 0.9300 .
C7 N1 1.419(5) .
C8 C11 1.344(6) .
C8 N1 1.390(5) .
C8 H8A 0.9300 .
C9 N2 1.346(5) .
C9 N1 1.353(5) .
C9 C10 1.457(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 N2 1.409(5) .
C11 H11A 0.9300 .
O1 Co1 2.323(3) 4_454
O2 Co1 2.070(3) 4_454
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
_geom_torsion_site_symmetry_4
O1 C1 C2 C4 8.2(7) . .
O2 C1 C2 C4 -167.6(4) . .
O1 C1 C2 C3 -171.3(4) . .
O2 C1 C2 C3 12.8(6) . .
C4 C2 C3 C5 1.0(7) . .
C1 C2 C3 C5 -179.4(4) . .
C3 C2 C4 C6 -2.3(8) . .
C1 C2 C4 C6 178.1(5) . .
C2 C3 C5 C7 0.2(8) . .
C2 C4 C6 C7 2.3(9) . .
C4 C6 C7 C5 -1.0(9) . .
C4 C6 C7 N1 -179.7(5) . .
C3 C5 C7 C6 -0.3(8) . .
C3 C5 C7 N1 178.5(4) . .
N1 C8 C11 N2 -1.8(5) . .
N2 C9 N1 C8 -3.1(5) . .
C10 C9 N1 C8 174.2(5) . .
N2 C9 N1 C7 173.2(4) . .
C10 C9 N1 C7 -9.5(8) . .
C11 C8 N1 C9 3.0(5) . .
C11 C8 N1 C7 -173.4(4) . .
C6 C7 N1 C9 -54.6(7) . .
C5 C7 N1 C9 126.6(5) . .
C6 C7 N1 C8 121.0(6) . .
C5 C7 N1 C8 -57.7(7) . .
N1 C9 N2 C11 2.0(5) . .
C10 C9 N2 C11 -175.4(5) . .
N1 C9 N2 Co1 -164.2(3) . .
C10 C9 N2 Co1 18.4(7) . .
C8 C11 N2 C9 -0.1(5) . .
C8 C11 N2 Co1 165.8(3) . .
O2 Co1 N2 C9 -155.7(3) 3_556 .
O2 Co1 N2 C9 37.7(4) 6 .
N2 Co1 N2 C9 -59.5(3) 7_556 .
O1 Co1 N2 C9 145.6(3) 3_556 .
O1 Co1 N2 C9 59.5(5) 6 .
O2 Co1 N2 C11 41.1(4) 3_556 .
O2 Co1 N2 C11 -125.5(3) 6 .
N2 Co1 N2 C11 137.3(4) 7_556 .
O1 Co1 N2 C11 -17.6(3) 3_556 .
O1 Co1 N2 C11 -103.7(4) 6 .
O2 C1 O1 Co1 2.5(4) . 4_454
C2 C1 O1 Co1 -173.2(4) . 4_454
O1 C1 O2 Co1 -2.8(5) . 4_454
C2 C1 O2 Co1 173.1(3) . 4_454
