Bromo(1,10-phenanthroline-<i>N</i>,<i>N</i>')(triphenylphosphine)copper(I)
Jin, Qiong-Hua; Xin, Xiu-Lan; Zhu, Fu-Jiang; Acta Crystallographica Section C 55 (1999) IUC9900107–; doi:10.1107/S0108270199098893

data_2008957
_publ_section_title
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 Bromo(1,10-phenanthroline-<i>N</i>,<i>N</i>')(triphenylphosphine)copper(I)
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900107
_journal_paper_doi               10.1107/S0108270199098893
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu Br (C12 H8 N2) (C18 H15 P1)]'
_chemical_formula_moiety         'C30 H23 Cu Br N2 P'
_chemical_formula_sum            'C30 H23 Br Cu N2 P'
_chemical_formula_weight         585.92
_chemical_name_systematic
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 Bromo (1,10-Phenanthroline-N,N') (Triphenylphosphine) Copper(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.555(14)
_cell_angle_beta                 76.85(2)
_cell_angle_gamma                70.50(2)
_cell_formula_units_Z            2
_cell_length_a                   8.409(4)
_cell_length_b                   9.327(4)
_cell_length_c                   18.144(7)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.78
_cell_measurement_theta_min      5.22
_cell_volume                     1294.6(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q-2\q
_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  0.042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7496
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        5.09
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Siemens, 1990)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.93
_refine_ls_extinction_coef       0.0403(16)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_obs      0.948
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0601P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                3947
_reflns_number_total             6237
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qa0154.cif
_cod_data_source_block           qa0154
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0601P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0601P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1294.5(10)
_cod_database_code               2008957