Bis{μ-chloro-[2(3<i>H</i>)-benzothiazolethione](triphenylphosphine)copper(I)} Dihydrate
Shibahara, T.; Kobayashi, S.; Long, D.; Xin, X.; Acta Crystallographica Section C 53 (1997) 58–60; doi:10.1107/S0108270196011961

data_2005899
_publ_contact_author
;
    Professor Takashi Shibahara
    Department of Chemistry
    Okayama University of Science
    1-1 Ridai-cho, Okayama 700
    Japan
;
_publ_section_title
;Bis{\m-chloro-[2(3<i>H</i>)-benzothiazolethione](triphenylphosphine)copper(I)}
 Dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              58
_journal_page_last               60
_journal_paper_doi               10.1107/S0108270196011961
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Cu2 Cl2 (C7 H5 N S2)2 (C18 H15 P)2], 2H2 O'
_chemical_formula_sum            'C50 H44 Cl2 Cu2 N2 O2 P2 S4'
_chemical_formula_weight         1093.10
_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'
_cell_angle_alpha                90
_cell_angle_beta                 98.60(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.133(3)
_cell_length_b                   13.714(1)
_cell_length_c                   10.776(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292.7
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      31.1
_cell_volume                     2503.5(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection       'Rigaku/AFC Diffractometer Control Software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292.7
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3448
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.10
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.516
_exptl_absorpt_correction_T_max  0.215
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1120.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.40
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       0.003(5)
_refine_ls_extinction_method
'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.658
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2415
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0650
_refine_ls_shift/esd_max         0.0170
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0859
_reflns_number_observed          2415
_reflns_number_total             3272
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            ta1094.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

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 'w = 1/[\s^2^(Fo) +
0.00160|Fo|^2^]' 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) + 0.00160|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2017-05-30
Formula rewritten to be consistent with Z value
                 miguel
;
_cod_original_cell_volume        2503.6(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C25 H22 Cl Cu N O P S2 '
_cod_database_code               2005899