Bis{2-[(diisopropylphosphanyl)amino]pyridine-κ^2^<i>N</i>^1^,<i>P</i>}copper(I) hexafluoridophosphate
Öztopcu, Özgür; Kirchner, Karl; Mereiter, Kurt; Acta Crystallographica Section E 66 (2010) m729–m730; doi:10.1107/S1600536810020283

data_2226754
_publ_section_title
;
 Bis{2-[(diisopropylphosphanyl)amino]pyridine-\k^2^<i>N</i>^1^,<i>P</i>}copper(I)
 hexafluoridophosphate
;
_journal_coeditor_code           ZS2038
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m729
_journal_page_last               m730
_journal_paper_doi               10.1107/S1600536810020283
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C11 H19 N2 P)2] P F6'
_chemical_formula_moiety         'C22 H38 Cu N4 P2 +, F6 P1 -'
_chemical_formula_sum            'C22 H38 Cu F6 N4 P3'
_chemical_formula_weight         629.01
_chemical_name_systematic
;
Bis{2-[(diisopropylphosphanyl)amino]pyridine-\k^2^<i>N</i>^1^,<i>P</i>}copper(I)
hexafluoridophosphate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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                 96.7230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0357(13)
_cell_length_b                   9.2129(11)
_cell_length_c                   14.4282(17)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.47
_cell_volume                     1456.8(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction
'<i>SAINT</i>, <i>SADABS</i> and <i>XPREP</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21170
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.258
_refine_ls_abs_structure_details
;
Flack (1983), 4180 Friedel pairs, merohedral twin with twin proportions
refined
;
_refine_ls_abs_structure_Flack   0.410(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8422
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0327P)^2^+0.1922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                8187
_reflns_number_total             8422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2226754
_cod_database_fobs_code          2226754