Chlorido(1,3-dimethylthiourea-κ<i>S</i>)bis(triphenylphosphine-κ<i>P</i>)copper(I) acetonitrile hemisolvate
La-o, Latipah; Pakawatchai, Chaveng; Saithong, Saowanit; Skelton, Brian W.; Acta Crystallographica Section E 65 (2009) m926–; doi:10.1107/S1600536809026798

data_2222831
_publ_section_title
;Chlorido(1,3-dimethylthiourea-\k<i>S</i>)bis(triphenylphosphine-\k<i>P</i>)copper(I)
 acetonitrile hemisolvate
;
_journal_coeditor_code           PK2174
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m926
_journal_paper_doi               10.1107/S1600536809026798
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu Cl (C3 H8 N2 S) (C18 H15 P)2], 0.5 C2 H3 N'
_chemical_formula_moiety         'C39 H38 Cl Cu N2 P2 S, 0.5(C2 H3 N)'
_chemical_formula_sum            'C40 H39.5 Cl Cu N2.5 P2 S'
_chemical_formula_weight         748.23
_chemical_name_systematic
;
Chlorido(1,3-dimethylthiourea-\k<i>S</i>)bis(triphenylphosphine-
\k<i>P</i>)copper(I) acetonitrile hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.8740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7503(4)
_cell_length_b                   30.0495(9)
_cell_length_c                   18.4227(5)
_cell_measurement_reflns_used    7629
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      2.21
_cell_volume                     7611.2(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'Frames each covering 0.3 \% in \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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70507
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         13413
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0428P)^2^+3.4594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                10371
_reflns_number_total             13413
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            pk2174.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C40 H39.5 Cl1 Cu1 N2.5 P2 S1'
_cod_database_code               2222831
_cod_database_fobs_code          2222831