Tetrakis(<i>N</i>,<i>N</i>'-diphenylbenzamidinato)dicopper(II) Dichloromethane Solvate
Halfpenny, J.; Acta Crystallographica Section C 51 (1995) 2542–2544; doi:10.1107/S0108270195008651

data_2004220
_publ_section_title
;
 Tetrakis(<i>N</i>,<i>N</i>'-diphenylbenzamidinato)dicopper(II)
 Dichloromethane Solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2542
_journal_page_last               2544
_journal_paper_doi               10.1107/S0108270195008651
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety
'4(C6 H5 N C C6 H5 N C6 H5), Cu2, 2(C H2  Cl2)'
_chemical_formula_sum            'C78 H64 Cl4 Cu2 N8'
_chemical_formula_weight         1382.33
_chemical_name_systematic
;
tetrakis(N,N'-diphenylbenzamidinato)dicopper(II) dichloromethane solvate
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.601(11)
_cell_length_b                   17.601(11)
_cell_length_c                   12.235(8)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    288
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     3790(4)
_computing_data_collection       'Stoe STADI-2 software'
_computing_data_reduction        'DATR (Small, 1977)'
_computing_molecular_graphics    'PLUTO  (Motherwell & Clegg, 1978)'
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      288
_diffrn_measurement_device       'Stoe STADI-2 two-circle'
_diffrn_measurement_method       'variable \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus Xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5082
_diffrn_reflns_reduction_process SHELX76
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 20
_diffrn_standards_number         'one standard reflection per layer'
_exptl_absorpt_coefficient_mu    0.75
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   'integration (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       'flat tetragonal prism with {001} and {110}'
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.427
_refine_ls_hydrogen_treatment    'H atoms riding with common U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1873
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         .007
_refine_ls_shift/esd_mean        .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1873
_reflns_number_total             2975
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cf1005.cif
_cod_data_source_block           MKCU
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13
;
_cod_original_cell_volume        3790.3
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        ' C78 H64 Cl4 Cu2 N8'
_cod_database_code               2004220