Crystal structure of bis(triphenylphospine-kP)-(bromo-kBr)-(isoquinoline-kN)copper(I), CuBr(PC18H15)2(i-C9H7N)
Jian-Bao Li; Man-Hua Wu; Jin Wen; Yu-Han Jiang; Qiong-Hua Jin; Hui-Li Gong; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 109–; doi:

data_8103124
_publ_section_title
;
 Crystal structure of
 bis(triphenylphospine-kP)-(bromo-kBr)-(isoquinoline-kN)copper(I),
 CuBr(PC18H15)2(i-C9H7N)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              109
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C45 H37 Br Cu N P2'
_chemical_formula_weight         797.15
_chemical_name_systematic
; 
bis(triphenylphospine-\kP)(bromo-\kBr)(isoquinoline-\kN)copper(I),
[CuBr(PC18H15))~2~(i-C~9~H~7~N)] 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.6530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0193(14)
_cell_length_b                   36.487(3)
_cell_length_c                   11.2935(18)
_cell_measurement_reflns_used    4614
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.338
_cell_measurement_theta_min      2.233
_cell_volume                     3752.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 '
_computing_structure_solution    'SHELXS-97 '
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18561
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.5535
_exptl_absorpt_correction_T_min  0.4723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+8.0718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                4459
_reflns_number_total             6602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3336.cff
_cod_data_source_block           101118f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3752.3(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8103124