Di-μ-iodo-1:2κ^4^<i>I</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; Wang, Yu-Xian; Xin, Xiu-Lan; Acta Crystallographica Section C 55 (1999) 341–343; doi:10.1107/S010827019801333X

data_2008269
_publ_section_title
Di-\m-iodo-1:2\k^4^<i>I</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                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              341
_journal_page_last               343
_journal_paper_doi               10.1107/S010827019801333X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 I2 (C9 H7 N)2 (C18 H15 P)2]'
_chemical_formula_moiety         'C27 H22 Cu I N P'
_chemical_formula_sum            'C54 H44 Cu2 I2 N2 P2'
_chemical_formula_weight         1163.74
_chemical_name_systematic
;
 (triphenylphosphine)-1\kP,2\kP-dicopper(I)
 Di(triphenylphosphine) Diquinoline Bis(\m-Iodine) Dicopper
;
_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                107.896(10)
_cell_angle_beta                 107.812(14)
_cell_angle_gamma                96.383(11)
_cell_formula_units_Z            1
_cell_length_a                   9.304(2)
_cell_length_b                   10.9792(13)
_cell_length_c                   13.685(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.75
_cell_measurement_theta_min      5.62
_cell_volume                     1233.6(4)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  '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  0.018
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5134
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        2.43
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1991)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.487
_refine_ls_extinction_coef       0.0140(6)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4263
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0392P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.065
_reflns_number_observed          3444
_reflns_number_total             4263
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1317.cif
_cod_data_source_block           jz1317
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0392P)^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^)+(0.0392P)^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        1233.7(4)
_cod_database_code               2008269