Crystal structure of bis[μ-1,4-bis(diphenylphosphanyl)butane-κ^2^<i>P</i>:<i>P</i>']bis[(3,4,7,8-tetramethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I)] bis(hexafluoridophosphate) dichloromethane disolvate
Nishikawa, Michihiro; Mutsuura, Kotaro; Tsubomura, Taro; Acta Crystallographica Section E 72 (2016) 1554–1556; doi:10.1107/S2056989016015553

data_2241881
_publ_section_title
;
 Crystal structure of
 bis[\m-1,4-bis(diphenylphosphanyl)butane-\k^2^<i>P</i>:<i>P</i>']bis[(3,4,7,8-tetramethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)]
 bis(hexafluoridophosphate) dichloromethane disolvate
;
_journal_coeditor_code           RZ5194
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1554
_journal_page_last               1556
_journal_paper_doi               10.1107/S2056989016015553
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu2 (C28 H28 P2)2 (C16 H16 N2)2] (P F6)2, 2C H2 Cl2'
_chemical_formula_moiety         'C88 H88 Cu2 N4 P4 2+, 2(F6 P -), 2(C H2 Cl2)'
_chemical_formula_sum            'C90 H92 Cl4 Cu2 F12 N4 P6'
_chemical_formula_weight         1912.38
_chemical_name_systematic
;Bis[\m-1,4-bis(diphenylphosphanyl)butane-\k^2^<i>P</i>:<i>P</i>']bis[(3,4,7,8-tetramethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)]
bis(hexafluoridophosphate) dichloromethane disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.302(13)
_cell_angle_beta                 98.665(12)
_cell_angle_gamma                103.284(13)
_cell_formula_units_Z            1
_cell_length_a                   11.723(15)
_cell_length_b                   12.967(16)
_cell_length_c                   16.06(2)
_cell_measurement_reflns_used    5584
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1533
_cell_volume                     2189(5)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2000)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2000)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2000)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device
;
   Rigaku Saturn70 CCD
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20388
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+2.0278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                6951
_reflns_number_total             9329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz5194sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2190(5)
_cod_database_code               2241881
_cod_database_fobs_code          2241881