Coordination polymers of tetrazole-yl acylamide with octahedrally coordinated divalent transition metals: the effects of metal centers and side-groups on the structural topologies and symmetries
Liao, Jian-Zhen; Ke, Hua; Liu, Jian-Jun; Li, Zuo-Yin; Lin, Mei-Jin; Wang, Jun-Dong; Huang, Chang-Cang; CrystEngComm 15 (2013) 4830–; doi:10.1039/c3ce27100e

data_7210103
_publ_section_title
;
 Coordination polymers of tetrazole-yl acylamide with octahedrally
 coordinated divalent transition metals: the effects of metal centers and
 side-groups on the structural topologies and symmetries
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4830
_journal_paper_doi               10.1039/c3ce27100e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C6 H8 Cu N10 O2'
_chemical_formula_weight         315.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-06-25 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0989(14)
_cell_length_b                   9.0946(18)
_cell_length_c                   8.1688(16)
_cell_measurement_reflns_used    1737
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.3982
_cell_volume                     514.59(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'SHELXTL-V (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       '\w scan'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4149
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'RAPID AUTO (Rigaku Corporation, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0292P)^2^+0.7168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1126
_reflns_number_total             1172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27100e.txt
_cod_data_source_block           compound3
_cod_original_cell_volume        514.59(18)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7210103