Bis[<i>N</i>,<i>N</i>'-bis(diphenylmethylene)ethylenediamine-κ^2^<i>N</i>,<i>N</i>']copper(I) dichlorocuprate(I)
Mirkhani, Valiollah; Harkema, Sybolt; Kia, Reza; Acta Crystallographica Section C 60 (2004) m343–m344; doi:10.1107/S0108270104012338

data_2014158
_publ_section_title
;Bis[<i>N</i>,<i>N</i>'-bis(diphenylmethylene)ethylenediamine-\k^2^<i>N</i>,<i>N</i>']copper(I)
 dichlorocuprate(I)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m343
_journal_page_last               m344
_journal_paper_doi               10.1107/S0108270104012338
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C28 H24 N2)2] [Cu Cl2]'
_chemical_formula_moiety         'C56 H48 Cu N4 + , Cl2 Cu -'
_chemical_formula_structural     'C28 H24 N2 Cu Cl'
_chemical_formula_sum            'C56 H48 Cl2 Cu2 N4'
_chemical_formula_weight         975.02
_chemical_name_systematic
;
Bis[N,N'-bis(diphenylmethylene)ethylenediamine-\k^2^N,N']copper(I)
dichlorocuprate(I)
;
_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_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90.
_cell_angle_beta                 122.48(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4.00
_cell_length_a                   26.126(9)
_cell_length_b                   9.337(5)
_cell_length_c                   23.649(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      16.
_cell_volume                     4867(5)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976; Farrugia, 1998)'
_computing_publication_material  'BTABLE, PTABLE and CIF in MolEN'
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'SIR (Burla et al., 1989)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10026
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         74.95
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.14E-5
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   1.55
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5017
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.068
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                3291
_reflns_number_total             5017
_reflns_threshold_expression     I>\s(I)
_cod_data_source_file            ga1057.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking atoms 'Cg1', 'Cg2', 'Cg3', 'Cg4' as dummy atoms.

 Antanas Vaitkus,
 2017-02-10

 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014158
_cod_database_fobs_code          2014158