[1,3-Bis(diphenylphosphanyl)propane-κ^2^<i>P</i>,<i>P</i>'](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I) perchlorate
Xiao, Ye-Lan; Zhou, Li-Li; Gao, Sen; Jin, Qiong-Hua; Zhang, Cun-Lin; Acta Crystallographica Section E 67 (2011) m1713–m1714; doi:10.1107/S160053681104606X

data_2232856
_publ_section_title
;
 [1,3-Bis(diphenylphosphanyl)propane-\k^2^<i>P</i>,<i>P</i>'](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)
 perchlorate
;
_journal_coeditor_code           LR2032
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1713
_journal_page_last               m1714
_journal_paper_doi               10.1107/S160053681104606X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C12 H8 N2) (C27 H26 P2)] Cl O4'
_chemical_formula_moiety         'C39 H34 Cu N2 P2 +, Cl O4 -'
_chemical_formula_sum            'C39 H34 Cl Cu N2 O4 P2'
_chemical_formula_weight         755.61
_chemical_name_systematic
;
[1,3-Bis(diphenylphosphanyl)propane-\k^2^<i>P</i>,<i>P</i>'](1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I) perchlorate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 90.1260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6548(15)
_cell_length_b                   12.9238(12)
_cell_length_c                   32.936(3)
_cell_measurement_reflns_used    6082
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.583
_cell_measurement_theta_min      2.724
_cell_volume                     7089.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and
<i>Mercury</i> (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            10139
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.8523
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.265
_refine_ls_abs_structure_details 'Flack (1983), 6243 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.009(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         10139
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                8324
_reflns_number_total             10139
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2232856
_cod_database_fobs_code          2232856