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_1563790
_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            'C3 H3 Cl Cu3 N12 O2'
_chemical_formula_weight         465.24
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2922(18)
_cell_length_b                   23.934(5)
_cell_length_c                   12.290(3)
_cell_measurement_reflns_used    1551
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.876
_cell_measurement_theta_min      2.376
_cell_volume                     2733.3(10)
_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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12034
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    4.845
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_refine_diff_density_max         2.855
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0707
_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^)+(0.1010P)^2^+28.1492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                1714
_reflns_number_total             2424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2019-276-234.cif
_cod_data_source_block           3
_cod_original_cell_volume        2733.2(9)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1563790