#------------------------------------------------------------------------------
#$Date: 2019-05-01 05:01:09 +0300 (Wed, 01 May 2019) $
#$Revision: 214881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/26/7232699.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_7232699
loop_
_publ_author_name
'Yang, Lili'
'Zhou, Jian'
'Zou, Hua-Hong'
'Tang, Qiuling'
_publ_section_title
;
 Three new metal coordination polymers of bifunctional
 imidazolate/tetrazolate bridges: the only example of a three-dimensional
 framework based on rare [Co4(μ3-OH)2(μ2-Cl)2]4+ mixed
 oxo-chloro-clusters
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              13082
_journal_paper_doi               10.1039/C9RA01327J
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C20 H14 Co N12'
_chemical_formula_sum            'C20 H14 Co N12'
_chemical_formula_weight         481.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-01-22 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.654(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3788(6)
_cell_length_b                   12.9170(7)
_cell_length_c                   31.877(2)
_cell_measurement_reflns_used    14381
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.89
_cell_volume                     3843.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14381
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.8711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+8.0762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                3094
_reflns_number_total             3380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra01327j2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7232699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.01103(3) 0.83932(2) 0.366606(9) 0.02114(10) Uani 1 1 d .
C1 C 0.0682(2) 1.10917(17) 0.31078(7) 0.0240(5) Uani 1 1 d .
C2 C 0.0671(2) 1.22282(17) 0.31026(7) 0.0231(5) Uani 1 1 d .
C3 C 0.1634(3) 1.27798(17) 0.28853(7) 0.0283(5) Uani 1 1 d .
H3A H 0.2276 1.2421 0.2735 0.034 Uiso 1 1 calc R
C4 C 0.1660(3) 1.38477(18) 0.28875(7) 0.0276(5) Uani 1 1 d .
H4A H 0.2316 1.4207 0.2742 0.033 Uiso 1 1 calc R
C5 C 0.0689(2) 1.43760(16) 0.31105(7) 0.0220(5) Uani 1 1 d .
C6 C -0.0297(2) 1.38428(17) 0.33218(7) 0.0263(5) Uani 1 1 d .
H6A H -0.0962 1.4202 0.3464 0.032 Uiso 1 1 calc R
C7 C -0.0292(2) 1.27746(18) 0.33212(7) 0.0274(5) Uani 1 1 d .
H7A H -0.0943 1.2417 0.3469 0.033 Uiso 1 1 calc R
C8 C 0.1417(3) 1.61323(18) 0.28753(8) 0.0324(6) Uani 1 1 d .
H8A H 0.1909 1.5938 0.2648 0.039 Uiso 1 1 calc R
C9 C 0.1231(3) 1.70968(19) 0.30133(8) 0.0331(6) Uani 1 1 d .
H9A H 0.1575 1.7693 0.2894 0.040 Uiso 1 1 calc R
C10 C 0.0175(3) 1.60864(17) 0.34212(7) 0.0287(5) Uani 1 1 d .
H10A H -0.0341 1.5840 0.3635 0.034 Uiso 1 1 calc R
C11 C 0.1740(2) 0.89837(17) 0.45496(7) 0.0234(5) Uani 1 1 d .
C12 C 0.0925(2) 0.83878(17) 0.48388(7) 0.0242(5) Uani 1 1 d .
C13 C 0.0660(3) 0.88265(19) 0.52218(7) 0.0314(5) Uani 1 1 d .
H13A H 0.1017 0.9482 0.5292 0.038 Uiso 1 1 calc R
C14 C -0.0128(3) 0.83034(19) 0.55005(7) 0.0315(5) Uani 1 1 d .
H14A H -0.0285 0.8596 0.5758 0.038 Uiso 1 1 calc R
C15 C -0.0674(2) 0.73362(17) 0.53871(7) 0.0238(5) Uani 1 1 d .
C16 C -0.0399(2) 0.68791(18) 0.50115(7) 0.0271(5) Uani 1 1 d .
H16A H -0.0757 0.6224 0.4941 0.033 Uiso 1 1 calc R
C17 C 0.0411(2) 0.74028(17) 0.47416(7) 0.0265(5) Uani 1 1 d .
H17A H 0.0614 0.7091 0.4491 0.032 Uiso 1 1 calc R
C18 C -0.1676(3) 0.57459(18) 0.57055(7) 0.0292(5) Uani 1 1 d .
H18A H -0.1150 0.5240 0.5582 0.035 Uiso 1 1 calc R
C19 C -0.2705(2) 0.55934(18) 0.59668(7) 0.0264(5) Uani 1 1 d .
H19A H -0.3006 0.4951 0.6056 0.032 Uiso 1 1 calc R
C20 C -0.2525(2) 0.72427(18) 0.58909(7) 0.0248(5) Uani 1 1 d .
H20A H -0.2666 0.7952 0.5914 0.030 Uiso 1 1 calc R
N1 N -0.0083(2) 1.05192(14) 0.33509(6) 0.0278(4) Uani 1 1 d .
N2 N 0.0261(2) 0.95438(14) 0.32537(6) 0.0260(4) Uani 1 1 d .
N3 N 0.1196(2) 0.95358(14) 0.29691(6) 0.0310(5) Uani 1 1 d .
N4 N 0.1475(2) 1.05063(15) 0.28708(6) 0.0331(5) Uani 1 1 d .
N5 N 0.07374(19) 1.54844(14) 0.31343(5) 0.0223(4) Uani 1 1 d .
N6 N 0.0454(2) 1.70734(14) 0.33586(6) 0.0254(4) Uani 1 1 d .
N7 N 0.1574(2) 0.89198(14) 0.41252(6) 0.0255(4) Uani 1 1 d .
N8 N 0.2511(2) 0.96217(15) 0.39908(6) 0.0306(5) Uani 1 1 d .
N9 N 0.3179(2) 1.00700(16) 0.43181(6) 0.0322(5) Uani 1 1 d .
N10 N 0.2717(2) 0.96911(16) 0.46770(6) 0.0315(5) Uani 1 1 d .
N11 N -0.15599(19) 0.68053(14) 0.56591(6) 0.0231(4) Uani 1 1 d .
N12 N -0.32407(19) 0.65346(14) 0.60811(6) 0.0240(4) 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'
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
N2 Co1 N12 110.58(8) . 7_466
N2 Co1 N6 106.57(8) . 1_545
N12 Co1 N6 115.15(8) 7_466 1_545
N2 Co1 N7 97.98(8) . .
N12 Co1 N7 104.59(7) 7_466 .
N6 Co1 N7 120.54(8) 1_545 .
N1 C1 N4 112.0(2) . .
N1 C1 C2 124.0(2) . .
N4 C1 C2 124.02(19) . .
C7 C2 C3 118.5(2) . .
C7 C2 C1 120.5(2) . .
C3 C2 C1 121.0(2) . .
C4 C3 C2 121.5(2) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C5 118.8(2) . .
C3 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
C6 C5 C4 120.6(2) . .
C6 C5 N5 119.43(19) . .
C4 C5 N5 119.93(19) . .
C7 C6 C5 119.7(2) . .
C7 C6 H6A 120.2 . .
C5 C6 H6A 120.1 . .
C6 C7 C2 120.8(2) . .
C6 C7 H7A 119.6 . .
C2 C7 H7A 119.6 . .
C9 C8 N5 106.6(2) . .
C9 C8 H8A 126.7 . .
N5 C8 H8A 126.7 . .
C8 C9 N6 109.7(2) . .
C8 C9 H9A 125.1 . .
N6 C9 H9A 125.1 . .
N6 C10 N5 110.97(19) . .
N6 C10 H10A 124.5 . .
N5 C10 H10A 124.5 . .
N10 C11 N7 110.88(19) . .
N10 C11 C12 123.6(2) . .
N7 C11 C12 125.49(19) . .
C17 C12 C13 118.8(2) . .
C17 C12 C11 122.1(2) . .
C13 C12 C11 119.1(2) . .
C14 C13 C12 121.1(2) . .
C14 C13 H13A 119.4 . .
C12 C13 H13A 119.4 . .
C15 C14 C13 118.6(2) . .
C15 C14 H14A 120.7 . .
C13 C14 H14A 120.7 . .
C16 C15 C14 121.0(2) . .
C16 C15 N11 119.2(2) . .
C14 C15 N11 119.7(2) . .
C17 C16 C15 119.5(2) . .
C17 C16 H16A 120.3 . .
C15 C16 H16A 120.3 . .
C16 C17 C12 120.8(2) . .
C16 C17 H17A 119.6 . .
C12 C17 H17A 119.6 . .
C19 C18 N11 106.2(2) . .
C19 C18 H18A 126.9 . .
N11 C18 H18A 126.9 . .
C18 C19 N12 109.6(2) . .
C18 C19 H19A 125.2 . .
N12 C19 H19A 125.2 . .
N12 C20 N11 111.2(2) . .
N12 C20 H20A 124.4 . .
N11 C20 H20A 124.4 . .
C1 N1 N2 103.36(17) . .
N3 N2 N1 110.86(17) . .
N3 N2 Co1 122.70(14) . .
N1 N2 Co1 120.75(14) . .
N2 N3 N4 108.36(17) . .
N3 N4 C1 105.42(18) . .
C10 N5 C8 106.96(19) . .
C10 N5 C5 126.84(19) . .
C8 N5 C5 126.15(18) . .
C10 N6 C9 105.67(18) . .
C10 N6 Co1 134.59(15) . 1_565
C9 N6 Co1 119.59(15) . 1_565
C11 N7 N8 105.13(18) . .
C11 N7 Co1 138.50(15) . .
N8 N7 Co1 114.15(14) . .
N9 N8 N7 108.61(17) . .
N8 N9 N10 110.41(18) . .
C11 N10 N9 104.98(18) . .
C20 N11 C18 107.00(18) . .
C20 N11 C15 126.28(19) . .
C18 N11 C15 126.51(19) . .
C20 N12 C19 105.96(18) . .
C20 N12 Co1 131.23(16) . 7_466
C19 N12 Co1 120.27(14) . 7_466
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.9983(18) .
Co1 N12 2.0028(18) 7_466
Co1 N6 2.0083(18) 1_545
Co1 N7 2.0234(19) .
C1 N1 1.331(3) .
C1 N4 1.344(3) .
C1 C2 1.468(3) .
C2 C7 1.387(3) .
C2 C3 1.388(3) .
C3 C4 1.380(3) .
C3 H3A 0.9300 .
C4 C5 1.388(3) .
C4 H4A 0.9300 .
C5 C6 1.381(3) .
C5 N5 1.434(3) .
C6 C7 1.380(3) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.338(3) .
C8 N5 1.375(3) .
C8 H8A 0.9300 .
C9 N6 1.379(3) .
C9 H9A 0.9300 .
C10 N6 1.321(3) .
C10 N5 1.347(3) .
C10 H10A 0.9300 .
C11 N10 1.329(3) .
C11 N7 1.349(3) .
C11 C12 1.472(3) .
C12 C17 1.385(3) .
C12 C13 1.390(3) .
C13 C14 1.386(3) .
C13 H13A 0.9300 .
C14 C15 1.385(3) .
C14 H14A 0.9300 .
C15 C16 1.382(3) .
C15 N11 1.433(3) .
C16 C17 1.380(3) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.350(3) .
C18 N11 1.382(3) .
C18 H18A 0.9300 .
C19 N12 1.378(3) .
C19 H19A 0.9300 .
C20 N12 1.317(3) .
C20 N11 1.348(3) .
C20 H20A 0.9300 .
N1 N2 1.344(3) .
N2 N3 1.322(3) .
N3 N4 1.325(3) .
N6 Co1 2.0083(18) 1_565
N7 N8 1.361(3) .
N8 N9 1.299(3) .
N9 N10 1.354(3) .
N12 Co1 2.0028(18) 7_466
