[Bis(3,5-diisopropylpyrazol-1-yl-κ<i>N</i>^2^)dihydroborato](triphenylphosphane-κ<i>P</i>)copper(I)
Fujisawa, Kiyoshi; Noguchi, Naoto; Noguchi, Yuki; Lehnert, Nicolai; Acta Crystallographica Section C 69 (2013) 943–946; doi:10.1107/S0108270113015965

data_2019151
_publ_section_title
;
 [Bis(3,5-diisopropylpyrazol-1-yl-\k<i>N</i>^2^)dihydroborato](triphenylphosphane-\k<i>P</i>)copper(I)
;
_journal_coeditor_code           YP3032
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              943
_journal_page_last               946
_journal_paper_doi               10.1107/S0108270113015965
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C36 H47 B Cu N4 P'
_chemical_formula_sum            'C36 H47 B Cu N4 P'
_chemical_formula_weight         641.12
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.6540(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.3372(5)
_cell_length_b                   14.3257(5)
_cell_length_c                   18.4712(10)
_cell_measurement_reflns_used    309
_cell_measurement_temperature    184
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     3497.8(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2010)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      184
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14044
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1360.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.250
_refine_ls_abs_structure_details 'Flack, 1983.  1237 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.004(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0498P)^2^+1.8074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                5155
_reflns_number_total             5245
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            yp3032.cif
_cod_data_source_block           I
_cod_database_code               2019151
_cod_database_fobs_code          2019151