<i>cis</i>,<i>trans</i>-Bis(acetonitrile-<i>N</i>)(2,2'-bipyridine-<i>N</i>,<i>N</i>')dichlororuthenium(II) hemihydrate
Huh, Seong; Park, Seongsoon; Lough, Alan. J.; Acta Crystallographica Section C 55 (1999) IUC9900125–; doi:10.1107/S0108270199098753

data_2009071
_publ_section_title
;<i>cis</i>,<i>trans</i>-Bis(acetonitrile-<i>N</i>)(2,2'-bipyridine-<i>N</i>,<i>N</i>')dichlororuthenium(II)
 hemihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900125
_journal_paper_doi               10.1107/S0108270199098753
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ru Cl2 (C2 H3 N)2 (C10 H8 N2)] , 0.5H2 O'
_chemical_formula_moiety         'C14 H14 Cl2 N4 Ru,0.5H2 O'
_chemical_formula_sum            'C14 H15 Cl2 N4 O0.5 Ru'
_chemical_formula_weight         419.27
_chemical_name_systematic
;
 cis,trans-Bis(acetonitrile)(2,2'-bipyridine-N,N')dichlororuthenium(II)
 hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.420(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7482(8)
_cell_length_b                   8.2538(6)
_cell_length_c                   26.6697(13)
_cell_measurement_reflns_used    18931
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      4.39
_cell_volume                     3192.9(3)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server software (Nonius, 1997)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXTL/PC (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      106(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.099
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18931
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.8578
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3590
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.041
_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^)+(0.0221P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                2325
_reflns_number_total             3590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0111.cif
_cod_data_source_block           global
_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      'C 2/c'
_cod_database_code               2009071