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_7232698
_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         'C20 H18 N12 Ni O2'
_chemical_formula_sum            'C20 H18 N12 Ni O2'
_chemical_formula_weight         517.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                102.237(3)
_cell_angle_beta                 98.119(4)
_cell_angle_gamma                106.700(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4760(8)
_cell_length_b                   7.9402(7)
_cell_length_c                   9.3241(10)
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      3.09
_cell_volume                     505.87(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      289(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4031
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1755
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0534P)^2^+1.6505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                1292
_reflns_number_total             1755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra01327j2.cif
_cod_data_source_block           1_CCDC1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7232698