Di-μ-bromo-1:2κ^4^<i>Br</i>-bis(quinoline)-1κ<i>N</i>,2κ<i>N</i>-bis(triphenylphosphine)-1κ<i>P</i>,2κ<i>P</i>-dicopper(I)
Jin, Qiong-Hua; Long, De-Liang; Wang, Yu-Xian; Xin, Xin-Quan; Acta Crystallographica Section C 54 (1998) 948–949; doi:10.1107/S0108270198000997

data_2007432
_publ_section_title
Di-\m-bromo-1:2\k^4^<i>Br</i>-bis(quinoline)-1\k<i>N</i>,2\k<i>N</i>-bis(triphenylphosphine)-1\k<i>P</i>,2\k<i>P</i>-dicopper(I)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              948
_journal_page_last               949
_journal_paper_doi               10.1107/S0108270198000997
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu2 Br2 (C9 H7 N1)2 (C18 H15 P1)2]'
_chemical_formula_moiety         'C54 H44 Br2 Cu2 N2 P2'
_chemical_formula_sum            'C54 H44 Br2 Cu2 N2 P2'
_chemical_formula_weight         1069.76
_chemical_name_systematic
;
 Bis(quinoline)-1\kN;2\kN-di-(-bromine-1:2\k^4^Br-
bis(triphenylphosphine)-1\kP;2\kP-di-copper(1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.823(4)
_cell_length_b                   18.170(2)
_cell_length_c                   11.429(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.95
_cell_measurement_theta_min      4.92
_cell_volume                     4824.9(13)
_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  0.045
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4909
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.64
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.00197(8)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4270
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0351P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .072
_reflns_number_observed          2575
_reflns_number_total             4270
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1096.cif
_cod_data_source_block           fr1096
_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_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^)+(0.0351P)^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^)+(0.0351P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4825(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007432