(Bromido)[<i>N</i>,<i>N</i>'-bis(2-nitrocinnamaldehyde)ethylenediamine](triphenylphosphine)copper(I)
Habibi, Mohammad Hossein; Lalegani, Arash; Mokhtari, Reza; Suzuki, Takayoshi; Acta Crystallographica Section E 63 (2007) m2479–m2479; doi:10.1107/S160053680704281X

data_2215704
_publ_section_title
(Bromido)[<i>N</i>,<i>N</i>'-bis(2-nitrocinnamaldehyde)ethylenediamine](triphenylphosphine)copper(I)
_journal_coeditor_code           XU2320
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2479
_journal_page_last               m2479
_journal_paper_doi               10.1107/S160053680704281X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu Br (C18 H15 P) (C9 H7 N O2)2 (C2 H4 N2)]'
_chemical_formula_moiety         'C38 H33 Br Cu N4 O4 P'
_chemical_formula_sum            'C38 H33 Br Cu N4 O4 P'
_chemical_formula_weight         784.10
_chemical_name_systematic
;
(Bromido)[<i>N</i>,<i>N</i>'-bis(2-nitrocinnamaldehyde)ethylenediamine]
(triphenylphosphine)copper(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_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                 122.34(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.288(19)
_cell_length_b                   15.486(9)
_cell_length_c                   17.381(10)
_cell_measurement_reflns_used    17438
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     7115(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24792
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.022P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                5147
_reflns_number_total             8101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2320.cif
_cod_data_source_block           I
_cod_original_cell_volume        7116(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215704
_cod_database_fobs_code          2215704