A Trigonal Planar μ3-Fluorido Coinage Metal Complex from a Dicationic (Diphosphinomethane)copper(I) Dimer: Syntheses, Structures, and Bonding
Bernd F. Straub; Frank Rominger; Peter Hofmann; Inorganic Chemistry 39 (2000) 2113–2119; doi:10.1021/ic991173w

data_4320930
_publ_contact_author_address
;
        Organisch-Chemisches Institut
        Universit\"at Heidelberg
        Im Neuenheimer Feld 270
        D-69120 Heidelberg
        Germany
;
_publ_contact_author_email       ph@phindigo.oci.uni-heidelberg.de
_publ_contact_author_fax         '049 6221 54-4885'
_publ_contact_author_name        'Hofmann, Peter'
_publ_contact_author_phone       '049 6221 54- 8502'
_publ_section_title
;
 A Trigonal Planar \m3-Fluorido Coinage Metal Complex from a Dicationic
 (Diphosphinomethane)copper(I) Dimer: Syntheses, Structures, and Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2113
_journal_page_last               2119
_journal_paper_doi               10.1021/ic991173w
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C31.5 H66 Cu1.5 F6.5 O1.5 P4'
_chemical_formula_weight         811.53
_chemical_name_systematic
;

 ?

;
_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                 90.8130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.25340(10)
_cell_length_b                   26.2696(2)
_cell_length_c                   25.2484(2)
_cell_measurement_temperature    200(2)
_cell_volume                     8126.44(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  '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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59163
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.745252
_exptl_absorpt_correction_T_min  0.602612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         13888
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.449
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+36.3113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                9895
_reflns_number_total             13888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991173w_2.cif
_cod_data_source_block           '[2](PF6)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C31.50 H66 Cu1.50 F6.50 O1.50 P4'
_cod_database_code               4320930