{μ-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis[(diphenylphosphanyl)methyl]benzene-1,4-diamine}bis[(2,2'-bipyridyl)copper(I)] bis(tetrafluoridoborate)
Luo, Lun-Zhong; Yang, Zong-Wei; Wang, Zhi-Bin; Hong, Zhang; Acta Crystallographica Section E 67 (2011) m1146–; doi:10.1107/S1600536811029333

data_2231294
_publ_section_title
;
 {\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis[(diphenylphosphanyl)methyl]benzene-1,4-diamine}bis[(2,2'-bipyridyl)copper(I)]
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           RZ2624
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1146
_journal_paper_doi               10.1107/S1600536811029333
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C10 H8 N2)2 (C58 H52 N2 P4)] (B F4)2'
_chemical_formula_moiety         'C78 H68 Cu2 N6 P4 2+, 2(B F4 -)'
_chemical_formula_sum            'C78 H68 B2 Cu2 F8 N6 P4'
_chemical_formula_weight         1513.96
_chemical_name_systematic
;
{\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-
Tetrakis[(diphenylphosphanyl)methyl]benzene-1,4-diamine}bis[(2,2'-
bipyridyl)copper(I)] bis(tetrafluoridoborate)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.630(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.912(6)
_cell_length_b                   20.472(10)
_cell_length_c                   17.938(10)
_cell_measurement_reflns_used    7518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     3638(3)
_computing_cell_refinement       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaky Mercury CCD'
_diffrn_measurement_method       \w
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31355
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+4.5666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                4944
_reflns_number_total             6395
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2624.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231294
_cod_database_fobs_code          2231294