Bis[<i>N</i>,<i>N</i>'-(2-chlorobenzylidene)ethylenediamine-κ^2^<i>N</i>,<i>N</i>']copper(I) dichloridocuprate(I) acetonitrile solvate
Habibi, Mohammad Hossein; Montazerozohori, Morteza; Barati, Kazem; Harrington, Ross W.; Clegg, William; Acta Crystallographica Section C 63 (2007) m592–m594; doi:10.1107/S0108270107054960

data_2016358
_publ_section_title
;Bis[<i>N</i>,<i>N</i>'-(2-chlorobenzylidene)ethylenediamine-\k^2^<i>N</i>,<i>N</i>']copper(I)
 dichloridocuprate(I) acetonitrile solvate
;
_journal_coeditor_code           SK3174
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m592
_journal_page_last               m594
_journal_paper_doi               10.1107/S0108270107054960
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C16 H14 Cl2 N2)2] [Cu Cl2] , C2 H3 N'
_chemical_formula_moiety         'C32 H28 Cl4 Cu N4 + , Cl2 Cu - , C2 H3 N'
_chemical_formula_sum            'C34 H31 Cl6 Cu2 N5'
_chemical_formula_weight         849.42
_chemical_name_systematic
;
Bis[N,N'-(2-chlorobenzylidene)ethylenediamine-\k^2^N,N']copper(I)
dichloridocuprate(I) acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.896(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.845(5)
_cell_length_b                   16.965(10)
_cell_length_c                   26.915(15)
_cell_measurement_reflns_used    1720
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.3
_cell_measurement_theta_min      3.7
_cell_volume                     3548(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2005) and local programs'
_computing_structure_refinement  'SHELXTL (Bruker, 2005)'
_computing_structure_solution    'SHELXTL (Bruker, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8462
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1592
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30485
_diffrn_reflns_theta_full        31.93
_diffrn_reflns_theta_max         31.93
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         30485
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0359P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                15283
_reflns_number_total             30485
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3174.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016358
_cod_database_fobs_code          2016358