Tetrakis(μ-4-azidobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)copper(II)]
Wang, Aidong; Acta Crystallographica Section E 68 (2012) m43–; doi:10.1107/S1600536811050999

data_2233081
_publ_section_title
;
 Tetrakis(\m-4-azidobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)copper(II)]
;
_journal_coeditor_code           BH2402
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m43
_journal_paper_doi               10.1107/S1600536811050999
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C7 H4 N3 O2)4 (C3 H7 N O)2]'
_chemical_formula_moiety         'C34 H30 Cu2 N14 O10'
_chemical_formula_sum            'C34 H30 Cu2 N14 O10'
_chemical_formula_weight         921.80
_chemical_name_systematic
;
Tetrakis(\m-4-azidobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-
dimethylformamide-\k<i>O</i>)copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.277(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9209(8)
_cell_length_b                   17.9387(10)
_cell_length_c                   9.3680(5)
_cell_measurement_reflns_used    4783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.1440
_cell_volume                     2002.8(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       '\w 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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12312
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         4803
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.8048
_exptl_absorpt_correction_T_min  0.8048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0482P)^2^+0.7327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                3141
_reflns_number_total             3496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2402.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233081
_cod_database_fobs_code          2233081