Bis[μ-bis(diphenylphosphino)methane-κ^2^<i>P</i>:<i>P</i>']bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I)] bis(tetrafluoroborate) dichloromethane disolvate
Huan-Yu Liu; Fen-Ying Wang; Guo-Yong Wang; Chang-Gan Huang; Da-Yong Peng; Acta Crystallographica Section E 62 (2006) m111–m112; doi:10.1107/S1600536805038778

data_2207903
_publ_section_title
;Bis[\m-bis(diphenylphosphino)methane-\k^2^<i>P</i>:<i>P</i>']bis[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)]
 bis(tetrafluoroborate) dichloromethane disolvate
;
_journal_coeditor_code           SU6247
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m111
_journal_page_last               m112
_journal_paper_doi               10.1107/S1600536805038778
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu2 (C25 H22 P2)2 (C12 H8 N2)2] (B F4)2 , 2C H2 Cl2'
_chemical_formula_moiety         'C74 H60 Cu2 N4 P4 2+ , 2B F4 - , 2C H2 Cl2'
_chemical_formula_sum            'C76 H64 B2 Cl4 Cu2 F8 N4 P4'
_chemical_formula_weight         1599.69
_chemical_name_systematic
;
Bis[\m-bis(diphenylphosphino)methane-\k^2^P:P']bis[(1,10-phenanthroline-
\k^2^N,N')copper(I)] bis(tetrafluoroborate) dichloromethane disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                104.177(7)
_cell_angle_beta                 103.851(7)
_cell_angle_gamma                105.822(7)
_cell_formula_units_Z            1
_cell_length_a                   11.318(5)
_cell_length_b                   12.461(5)
_cell_length_c                   14.710(6)
_cell_measurement_reflns_used    703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.66
_cell_volume                     1828.0(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.1225
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9428
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0856P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                3689
_reflns_number_total             6403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6247.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1827.8(13)
_cod_database_code               2207903
_cod_database_fobs_code          2207903