Iodo(1,10-phenanthroline-<i>N</i>,<i>N</i>')(triphenylphosphine)copper(I)
Jin, Qiong-Hua; Xin, Xiu-Lan; Dong, Cheng-Jun; Zhu, Hui-Ju; Acta Crystallographica Section C 54 (1998) 1087–1089; doi:10.1107/S0108270198001991

data_2007500
_publ_section_title
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 Iodo(1,10-phenanthroline-<i>N</i>,<i>N</i>')(triphenylphosphine)copper(I)
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1087
_journal_page_last               1089
_journal_paper_doi               10.1107/S0108270198001991
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[CuI(C12 H8 N2)(C18 H15 P)]'
_chemical_formula_moiety         'C30 H23 Cu I N2 P'
_chemical_formula_sum            'C30 H23 Cu I N2 P'
_chemical_formula_weight         632.91
_chemical_name_systematic
'Iodo (1,10-Phenathroline-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                86.75(2)
_cell_angle_beta                 86.35(2)
_cell_angle_gamma                79.079(9)
_cell_formula_units_Z            2
_cell_length_a                   10.128(2)
_cell_length_b                   10.599(2)
_cell_length_c                   12.784(4)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.80
_cell_measurement_theta_min      5.48
_cell_volume                     1343.3(6)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w 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  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5601
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1991)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.75
_refine_ls_extinction_coef       0.0371(14)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    H_atoms:_see_text
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4718
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.059P)^2^+0.193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                4119
_reflns_number_total             4718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm1209.cif
_cod_data_source_block           bm1209
_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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.059P)^2^+0.193P] 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^)+(0.059P)^2^+0.193P] 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        1343.3(5)
_cod_database_code               2007500