Iodo(1-methyl-2-mercaptoimidazole-κ<i>S</i>)bis(triphenylphosphine-κ<i>P</i>)copper(I)
Li, Dan; Luo, Ya-Fang; Wu, Tao; Ng, Seik Weng; Acta Crystallographica Section E 60 (2004) m726–m727; doi:10.1107/S1600536804010256

data_2203834
_publ_section_title
Iodo(1-methyl-2-mercaptoimidazole-\k<i>S</i>)bis(triphenylphosphine-\k<i>P</i>)copper(I)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m726
_journal_page_last               m727
_journal_paper_doi               10.1107/S1600536804010256
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu I (C4 H6 N2 S) (C18 H15 P)2]'
_chemical_formula_moiety         'C40 H36 Cu I N2 P2 S'
_chemical_formula_sum            'C40 H36 Cu I N2 P2 S'
_chemical_formula_weight         829.15
_chemical_name_systematic
;
Iodo(1-methyl-2-mercaptoimidazole-\kS)bis(triphenylphosphine-\kP)copper(I)
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2030(10)
_cell_length_b                   17.8770(10)
_cell_length_c                   18.4870(10)
_cell_measurement_reflns_used    4458
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      2.2
_cell_volume                     7337.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.066
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43051
_diffrn_reflns_theta_full        28.1
_diffrn_reflns_theta_max         28.1
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.61
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8738
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0571P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.106
_refine_ls_wR_factor_ref         0.124
_reflns_number_gt                6085
_reflns_number_total             8738
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6196.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        7337.6(7)
_cod_database_code               2203834
_cod_database_fobs_code          2203834