Crystal structure of bromido(4,4′-dimethoxy-2,2′-bipyridine-κ2 N,N′)(isopropyl(diphenyl)phosphane-κP)copper(I), C27H29BrCuN2O2P
Fettouhi, Mohammed; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 985–986; doi:10.1515/ncrs-2017-0119

data_8106742
_publ_section_title
;
 Crystal structure of
 bromido(4,4&#x2032;-dimethoxy-2,2&#x2032;-bipyridine-\k2
 N,N&#x2032;)(isopropyl(diphenyl)phosphane-\kP)copper(I), C27H29BrCuN2O2P
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              985
_journal_page_last               986
_journal_paper_doi               10.1515/ncrs-2017-0119
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C27 H29 Br Cu N2 O2 P'
_chemical_formula_sum            'C27 H29 Br Cu N2 O2 P'
_chemical_formula_weight         587.94
_chemical_name_common
bromido(4,4'-dimethoxy-2,2'-bipyridine-N,N')(isopropyl(diphenyl)phosphane-\kP)copper(I)
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 110.729(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5806(10)
_cell_length_b                   10.5071(10)
_cell_length_c                   16.9748(15)
_cell_measurement_reflns_used    7116
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.280
_cell_measurement_theta_min      2.390
_cell_volume                     2599.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17076
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.390
_diffrn_source                   '(Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 2835 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0186
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0445
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                6057
_reflns_number_total             6386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0119_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               8106742
_shelx_estimated_absorpt_t_min   0.525
_shelx_estimated_absorpt_t_max   0.578