(Nitrato-κ<i>O</i>)tris[tris(4-fluorophenyl)phosphane-κ<i>P</i>]copper(I)
Hill, Tania N.; Roodt, Andreas; Acta Crystallographica Section E 68 (2012) m1396–m1397; doi:10.1107/S1600536812043346

data_2236495
_publ_section_title
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 (Nitrato-\k<i>O</i>)tris[tris(4-fluorophenyl)phosphane-\k<i>P</i>]copper(I)
;
_journal_coeditor_code           MW2090
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1396
_journal_page_last               m1397
_journal_paper_doi               10.1107/S1600536812043346
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N O3) (C18 H12 F3 P)3]'
_chemical_formula_moiety         'C54 H36 Cu F9 N O3 P3'
_chemical_formula_sum            'C54 H36 Cu F9 N O3 P3'
_chemical_formula_weight         1074.29
_chemical_name_systematic
;
(Nitrato-\k<i>O</i>)tris[tris(4-fluorophenyl)phosphane-\k<i>P</i>]copper(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                85.274(2)
_cell_angle_beta                 86.8430(10)
_cell_angle_gamma                74.9540(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3861(3)
_cell_length_b                   12.2552(4)
_cell_length_c                   21.4820(7)
_cell_measurement_reflns_used    9076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.48
_cell_volume                     2376.76(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28458
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_correction_T_min  0.7924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.8637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                9439
_reflns_number_total             11760
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2090.cif
_cod_data_source_block           I
_cod_database_code               2236495
_cod_database_fobs_code          2236495