Continuous regulation of the architectures of cupric tetrazolate coordination polymers via the pH and temperature
Gao, Hui; Liu, Min-Min; Zhai, Quan-Guo; Wei, Xing-Xing; Yang, Jin-Xiang; Zhang, Xian-Ming; Journal of Solid State Chemistry 276 (2019) 244–250; doi:10.1016/j.jssc.2019.05.014

data_1563789
_publ_section_title
;
 Continuous regulation of the architectures of cupric tetrazolate
 coordination polymers via the pH and temperature
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              244
_journal_page_last               250
_journal_paper_doi               10.1016/j.jssc.2019.05.014
_journal_volume                  276
_journal_year                    2019
_chemical_formula_sum            'C9 H6 Cl Cu5 N36'
_chemical_formula_weight         971.65
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.3657(19)
_cell_length_b                   12.3657(19)
_cell_length_c                   12.590(4)
_cell_measurement_reflns_used    413
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.395
_cell_measurement_theta_min      2.497
_cell_volume                     1667.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1355
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9045
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.286
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+2.3854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                516
_reflns_number_total             661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2019-276-234.cif
_cod_data_source_block           2
_cod_original_cell_volume        1667.3(6)
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_database_code               1563789