#------------------------------------------------------------------------------
#$Date: 2019-09-18 18:45:37 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/56/7215629.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_7215629
loop_
_publ_author_name
'Yang, Jin'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Batten, Stuart R.'
_publ_section_title
;
 Four-, and six-connected entangled frameworks based on flexible
 bis(imidazole) ligands and long dicarboxylate anions
;
_journal_coden_ASTM              CRECF4
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              151
_journal_page_last               159
_journal_paper_doi               10.1039/b816356c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C26 H22 Co N4 O4, 0.25(O4)'
_chemical_formula_sum            'C26 H24 Co N4 O5'
_chemical_formula_weight         531.42
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 95.999(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.999(3)
_cell_length_b                   6.7152(14)
_cell_length_c                   16.547(3)
_cell_measurement_reflns_used    2748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      3.03
_cell_volume                     1436.5(5)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'φ and 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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1223
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7582
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT; Bruker, 1998)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0950
_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)+(0.1077P)²+3.6704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2474
_reflns_number_gt                1802
_reflns_number_total             2748
_reflns_threshold_expression     I>2σ(I)
_cod_duplicate_entry             7200483
_cod_data_source_file            b816356c.txt
_cod_data_source_block           compound-3
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-18

 Marked entry as a duplicate of entry 7200483.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7215629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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 0.21765(17) 0.7500 0.0287(4) Uani 1 2 d S
N1 N -0.0716(4) 0.3969(8) 0.8254(3) 0.0428(14) Uani 1 1 d .
N2 N -0.1041(6) 0.6318(11) 0.9130(4) 0.069(2) Uani 1 1 d .
O1 O -0.1384(7) 0.1840(14) 0.6612(4) 0.130(4) Uani 1 1 d .
C2 C -0.2406(5) -0.1035(11) 0.6410(4) 0.0491(18) Uani 1 1 d .
O2 O -0.1131(8) -0.0333(11) 0.7488(6) 0.161(5) Uani 1 1 d .
C3 C -0.2533(7) -0.2996(13) 0.6610(5) 0.067(2) Uani 1 1 d .
H3 H -0.2127 -0.3530 0.7054 0.081 Uiso 1 1 calc R
C12 C 0.0009(8) 0.9075(13) 0.9749(5) 0.077(3) Uani 1 1 d D
H12A H 0.0242 0.9408 0.9227 0.093 Uiso 1 1 calc R
H12B H 0.0502 0.8144 1.0019 0.093 Uiso 1 1 calc R
C7 C -0.3027(7) -0.0292(13) 0.5756(5) 0.066(2) Uani 1 1 d .
H7 H -0.2947 0.1031 0.5607 0.079 Uiso 1 1 calc R
C5 C -0.3884(7) -0.3433(17) 0.5529(7) 0.084(3) Uani 1 1 d .
C1 C -0.1587(7) 0.0262(14) 0.6877(6) 0.068(3) Uani 1 1 d .
C10 C -0.0400(7) 0.5652(12) 0.8597(5) 0.067(2) Uani 1 1 d .
H10 H 0.0198 0.6313 0.8487 0.081 Uiso 1 1 calc R
C4 C -0.3237(8) -0.4177(14) 0.6176(6) 0.079(3) Uani 1 1 d .
H4 H -0.3284 -0.5512 0.6317 0.095 Uiso 1 1 calc R
C6 C -0.3766(7) -0.1443(17) 0.5312(6) 0.085(3) Uani 1 1 d .
H6 H -0.4179 -0.0899 0.4874 0.102 Uiso 1 1 calc R
C9 C -0.1815(8) 0.5039(13) 0.9115(7) 0.085(3) Uani 1 1 d .
H9 H -0.2381 0.5106 0.9415 0.102 Uiso 1 1 calc R
C11 C -0.1005(9) 0.8120(18) 0.9617(9) 0.131(5) Uani 1 1 d D
H11A H -0.1232 0.7800 1.0142 0.157 Uiso 1 1 calc R
H11B H -0.1493 0.9069 0.9354 0.157 Uiso 1 1 calc R
C8 C -0.1620(7) 0.3635(14) 0.8584(6) 0.081(3) Uani 1 1 d .
H8 H -0.2051 0.2551 0.8453 0.097 Uiso 1 1 calc R
O1W O -0.432(2) -0.314(5) 0.8037(19) 0.110(9) Uani 0.25 1 d PU
O2W O -0.437(2) -0.124(4) 0.3029(16) 0.091(8) Uani 0.25 1 d PU
C13' C -0.4799(19) -0.403(3) 0.4899(15) 0.058(5) Uani 0.50 1 d P
C13 C -0.4632(17) -0.517(5) 0.5253(13) 0.064(5) Uani 0.50 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 0.0016 '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
N1 Co1 N1 107.2(3) 2_556 .
N1 Co1 O1 92.6(2) 2_556 .
N1 Co1 O1 94.3(3) . .
N1 Co1 O1 94.3(3) 2_556 2_556
N1 Co1 O1 92.6(2) . 2_556
O1 Co1 O1 168.3(5) . 2_556
N1 Co1 O2 141.8(3) 2_556 .
N1 Co1 O2 96.3(3) . .
O1 Co1 O2 55.1(3) . .
O1 Co1 O2 114.7(3) 2_556 .
N1 Co1 O2 96.3(3) 2_556 2_556
N1 Co1 O2 141.8(3) . 2_556
O1 Co1 O2 114.7(3) . 2_556
O1 Co1 O2 55.1(3) 2_556 2_556
O2 Co1 O2 82.1(5) . 2_556
C10 N1 C8 102.2(6) . .
C10 N1 Co1 129.4(5) . .
C8 N1 Co1 128.2(5) . .
C9 N2 C10 107.1(7) . .
C9 N2 C11 122.2(8) . .
C10 N2 C11 130.6(8) . .
C1 O1 Co1 92.4(7) . .
C3 C2 C7 117.6(7) . .
C3 C2 C1 121.4(8) . .
C7 C2 C1 120.9(8) . .
C1 O2 Co1 91.3(8) . .
C4 C3 C2 121.6(9) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C11 C12 C12 112.4(10) . 3_577
C11 C12 H12A 109.1 . .
C12 C12 H12A 109.1 3_577 .
C11 C12 H12B 109.1 . .
C12 C12 H12B 109.1 3_577 .
H12A C12 H12B 107.9 . .
C2 C7 C6 122.2(9) . .
C2 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C4 C5 C6 118.0(8) . .
C4 C5 C13' 142.1(12) . .
C6 C5 C13' 99.9(13) . .
C4 C5 C13 105.6(14) . .
C6 C5 C13 136.4(15) . .
C13' C5 C13 36.6(9) . .
O2 C1 O1 120.3(10) . .
O2 C1 C2 120.1(10) . .
O1 C1 C2 119.6(10) . .
N1 C10 N2 112.4(7) . .
N1 C10 H10 123.8 . .
N2 C10 H10 123.8 . .
C3 C4 C5 121.4(9) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C7 C6 C5 119.2(10) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
N2 C9 C8 106.0(8) . .
N2 C9 H9 127.0 . .
C8 C9 H9 127.0 . .
N2 C11 C12 115.2(8) . .
N2 C11 H11A 108.5 . .
C12 C11 H11A 108.5 . .
N2 C11 H11B 108.5 . .
C12 C11 H11B 108.5 . .
H11A C11 H11B 107.5 . .
C9 C8 N1 112.3(8) . .
C9 C8 H8 123.8 . .
N1 C8 H8 123.8 . .
C13 C13' C13 80(3) 3_446 .
C13 C13' C13' 41.2(19) 3_446 3_446
C13 C13' C13' 38.9(14) . 3_446
C13 C13' C5 150(4) 3_446 .
C13 C13' C5 72(3) . .
C13' C13' C5 110(3) 3_446 .
C13' C13 C13' 100(3) 3_446 .
C13' C13 C13 51.6(17) 3_446 3_446
C13' C13 C13 48(2) . 3_446
C13' C13 C5 166(3) 3_446 .
C13' C13 C5 71(3) . .
C13 C13 C5 119(4) 3_446 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.028(5) 2_556
Co1 N1 2.028(5) .
Co1 O1 2.212(8) .
Co1 O1 2.212(8) 2_556
Co1 O2 2.235(10) .
Co1 O2 2.235(10) 2_556
N1 C10 1.312(9) .
N1 C8 1.366(10) .
N2 C9 1.321(11) .
N2 C10 1.351(10) .
N2 C11 1.451(11) .
O1 C1 1.186(11) .
C2 C3 1.373(11) .
C2 C7 1.374(11) .
C2 C1 1.523(11) .
O2 C1 1.186(12) .
C3 C4 1.358(11) .
C3 H3 0.9300 .
C12 C11 1.462(9) .
C12 C12 1.496(15) 3_577
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C7 C6 1.384(11) .
C7 H7 0.9300 .
C5 C4 1.384(14) .
C5 C6 1.397(15) .
C5 C13' 1.55(3) .
C5 C13 1.56(3) .
C10 H10 0.9300 .
C4 H4 0.9300 .
C6 H6 0.9300 .
C9 C8 1.331(12) .
C9 H9 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C8 H8 0.9300 .
C13' C13 0.93(2) 3_446
C13' C13 0.97(2) .
C13' C13' 1.46(3) 3_446
C13 C13' 0.93(2) 3_446
C13 C13 1.22(4) 3_446
