Carbonyl[tris(3,5-diphenylpyrazol-1-yl-κ<i>N</i>^2^)methane]copper(I) hexafluoridophosphate‒dichloromethane‒diethyl ether (4/3/1)
Miller, Katie E.; Schopp, Lauren M.; Nesseth, Kelly N.; Moore, Curtis; Rheingold, Arnold L.; Daley, Christopher J. A.; Acta Crystallographica Section E 65 (2009) m1354–m1355; doi:10.1107/S1600536809040781

data_2224048
_publ_section_title
;
 Carbonyl[tris(3,5-diphenylpyrazol-1-yl-\k<i>N</i>^2^)methane]copper(I)
 hexafluoridophosphate--dichloromethane--diethyl ether (4/3/1)
;
_journal_coeditor_code           WM2257
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1354
_journal_page_last               m1355
_journal_paper_doi               10.1107/S1600536809040781
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C46 H34 N6) (C1 O1)] P F6, 0.75C H2 Cl2, 0.25C4 H10 O1'
_chemical_formula_moiety
'C47 H34 Cu N6 O1 +, F6 P -, 0.75(C H2 Cl2), 0.25(C4 H10 O1)'
_chemical_formula_sum            'C48.75 H38 Cl1.5 Cu F6 N6 O1.25 P'
_chemical_formula_weight         989.54
_chemical_name_systematic
;
Carbonyl[tris(3,5-diphenylpyrazol-1-yl-\k<i>N</i>^2^)methane]copper(I)
hexafluoridophosphate--dichloromethane--diethyl ether (4/3/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.847(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.891(3)
_cell_length_b                   13.772(2)
_cell_length_c                   16.091(3)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.24
_cell_volume                     4398.0(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.845
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10230
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+3.6625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                7692
_reflns_number_total             10230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2257.cif
_cod_data_source_block           I
_cod_original_cell_volume        4398.0(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C48.75 H38 Cl1.50 Cu F6 N6 O1.25 P'
_cod_database_code               2224048
_cod_database_fobs_code          2224048