Chloro(η^6^-<i>p</i>-cymene)(2-methyl-5-oxo-7-phenyl-5,6-dihydro-2<i>H</i>-1,2,4-triazepine-3-thiolato-κ^2^<i>N</i>^4^,<i>S</i>)ruthenium(II)
Aitali, Mustapha; Ait Itto, My Youssef; Hasnaoui, Aisa; Riahi, Abdelkhalek; Karim, Abdellah; García-Granda, Santiago; Gutiérrez-Rodríguez, Angel; Acta Crystallographica Section C 56 (2000) e315–e316; doi:10.1107/S0108270100008891

data_2011245
_publ_section_title
Chloro(\h^6^-<i>p</i>-cymene)(2-methyl-5-oxo-7-phenyl-5,6-dihydro-2<i>H</i>-1,2,4-triazepine-3-thiolato-\k^2^<i>N</i>^4^,<i>S</i>)ruthenium(II)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e315
_journal_page_last               e316
_journal_paper_doi               10.1107/S0108270100008891
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ru Cl (C10 H14) (C11 H10 N3 O S)]'
_chemical_formula_moiety         'C21 H24 Cl N3 O Ru S'
_chemical_formula_sum            'C21 H24 Cl N3 O Ru S'
_chemical_formula_weight         503.01
_chemical_name_systematic
;Chloro(\h^6^-p-cymene)(2-methyl-5-oxo-7-phenyl-5,6-dihydro-2H-1,2,4-triazepin-
3-thiolato-\k^2^N^4^,S)ruthenium
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.253(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.647(2)
_cell_length_b                   11.8350(10)
_cell_length_c                   17.275(2)
_cell_measurement_reflns_used    8671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      4.31
_cell_volume                     4196.2(7)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        HKL
_computing_molecular_graphics    'PLATON (Spek, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.43
_diffrn_measured_fraction_theta_full .423
_diffrn_measured_fraction_theta_max .423
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .052
_diffrn_reflns_av_sigmaI/netI    .0695
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8671
_diffrn_reflns_theta_full        68.16
_diffrn_reflns_theta_max         68.16
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.281
_exptl_absorpt_correction_T_max  .189
_exptl_absorpt_correction_T_min  .050
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(using \DF; Parkin et al., 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .945
_refine_diff_density_min         -.801
_refine_ls_abs_structure_details 'Flack (1983), Friedel pairs merged'
_refine_ls_abs_structure_Flack   .467(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0718P)^2^+9.2057P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .119
_reflns_number_gt                4791
_reflns_number_total             5007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0323.cif
_cod_data_source_block           II
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0718P)^2^+9.2057P] 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^)+(0.0718P)^2^+9.2057P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2011245
_cod_database_fobs_code          2011245