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
Yang, Lili; Zhou, Jian; Zou, Hua-Hong; Tang, Qiuling; RSC Advances 9 (2019) 13082–; doi:10.1039/C9RA01327J

data_7232697
_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(\m3-OH)2(\m2-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         '2(C20 H15 Cl Co2 N12 O), 7(H2 O)'
_chemical_formula_sum            'C40 H44 Cl2 Co4 N24 O9'
_chemical_formula_weight         1311.61
_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
;
2018-09-04 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.333(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.117(4)
_cell_length_b                   6.5151(8)
_cell_length_c                   25.559(3)
_cell_measurement_reflns_used    16564
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.38
_cell_volume                     4910.7(10)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16564
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.308
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0471
_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/[\s^2^(Fo^2^)+(0.0820P)^2^+20.6284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                3521
_reflns_number_total             4364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra01327j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        4910.6(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7232697