(Pentafluoropropionato-κ<i>O</i>)tetrakis(trimethylphosphine oxide-κ<i>O</i>)copper(II) pentafluoropropionate
Szymańska, Iwona B.; Dobrzańska, Liliana; Acta Crystallographica Section E 67 (2011) m1225–m1226; doi:10.1107/S1600536811031114

data_2231543
_publ_section_title
;
 (Pentafluoropropionato-\k<i>O</i>)tetrakis(trimethylphosphine
 oxide-\k<i>O</i>)copper(II) pentafluoropropionate
;
_journal_coeditor_code           HP2011
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1225
_journal_page_last               m1226
_journal_paper_doi               10.1107/S1600536811031114
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C3 F5 O2) (C3 H9 O P)4] (C3 F5 O2)'
_chemical_formula_moiety         'C15 H36 Cu F5 O6 P4 +, C3 F5 O2 -'
_chemical_formula_sum            'C18 H36 Cu F10 O8 P4'
_chemical_formula_weight         757.89
_chemical_name_common            work
_chemical_name_systematic
;
(Pentafluoropropionato-\k<i>O</i>)tetrakis(trimethylphosphine
oxide-\k<i>O</i>)copper(II) pentafluoropropionate
;
_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           SHELXL-97
_cell_angle_alpha                82.720(2)
_cell_angle_beta                 80.5010(10)
_cell_angle_gamma                82.899(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5955(8)
_cell_length_b                   12.2627(11)
_cell_length_c                   14.1848(12)
_cell_measurement_reflns_used    5155
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.064
_cell_measurement_theta_min      2.164
_cell_volume                     1623.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10254
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+1.8569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                6207
_reflns_number_total             7148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hp2011.cif
_cod_data_source_block           I
_cod_database_code               2231543
_cod_database_fobs_code          2231543