Solvent Induced Diverse Dimensional Coordination Assemblies of Cupric Benzotriazole-5-carboxylate: Syntheses, Crystal Structures, and Magnetic Properties
Juan Xiao; Bao-Yu Liu; Gang Wei; Xiao-Chun Huang; Inorganic Chemistry 50 (2011) 11032–11038; doi:10.1021/ic201571n

data_4326708
_publ_section_title
;
 Solvent Induced Diverse Dimensional Coordination Assemblies of Cupric
 Benzotriazole-5-carboxylate: Syntheses, Crystal Structures, and Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11032
_journal_page_last               11038
_journal_paper_doi               10.1021/ic201571n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Cu2.50 (C7H3N3O2)2.0 (HCl)0.5 (OH) (H2O)2'
_chemical_formula_sum            'C14 H11.5 Cl0.5 Cu2.5 N6 O7'
_chemical_formula_weight         552.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   23.9647(10)
_cell_length_b                   23.9647(10)
_cell_length_c                   40.979(3)
_cell_measurement_temperature    293(2)
_cell_volume                     20381.5(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            37364
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    2.438
_exptl_absorpt_correction_T_max  0.6413
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            glaucous
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             9882
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+776.4539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                3215
_reflns_number_total             3974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201571n_si_001_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        20382(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C14 H11.50 Cl0.50 Cu2.50 N6 O7'
_cod_database_code               4326708