Anion-dependent construction of copper(i/ii)-1,2,4,5-tetra(4-pyridyl)benzene frameworks
Hu, Sheng; Zhang, Ze-Ming; Meng, Zhao-Sha; Lin, Zhuo-Jia; Tong, Ming-Liang; CrystEngComm 12 (2010) 4378–; doi:10.1039/c0ce00141d

data_7212804
_publ_section_title
;
 Anion-dependent construction of
 copper(i/ii)-1,2,4,5-tetra(4-pyridyl)benzene frameworks
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4378
_journal_paper_doi               10.1039/c0ce00141d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C28 H21 Br2 Cu2 N5'
_chemical_formula_weight         714.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 118.973(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1150(19)
_cell_length_b                   22.273(3)
_cell_length_c                   10.6802(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2729.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4976
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    4.513
_exptl_absorpt_correction_T_max  0.3352
_exptl_absorpt_correction_T_min  0.2530
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2537
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0578P)^2^+5.5660P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                2040
_reflns_number_total             2537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00141d.txt
_cod_data_source_block           complex3
_cod_original_cell_volume        2729.4(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7212804