<i>cis</i>-<i>cis</i>-<i>trans</i>-Bis(acetonitrile-κ<i>N</i>)dichloridobis(triphenylphosphine-κ<i>P</i>)ruthenium(II) acetonitrile disolvate
Al-Far, Ahmad M.; Slaughter, LeGrande M.; Acta Crystallographica Section E 64 (2008) m184–m184; doi:10.1107/S1600536807065968

data_2216993
_publ_section_title
;<i>cis</i>-<i>cis</i>-<i>trans</i>-Bis(acetonitrile-\k<i>N</i>)dichloridobis(triphenylphosphine-\k<i>P</i>)ruthenium(II)
 acetonitrile disolvate
;
_journal_coeditor_code           CI2537
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m184
_journal_page_last               m184
_journal_paper_doi               10.1107/S1600536807065968
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ru Cl2 (C2 H3 N)2 (C18 H15 P)2], 2C2 H3 N'
_chemical_formula_moiety         'C40 H36 Cl2 N2 P2 Ru, 2(C2 H3 N)'
_chemical_formula_structural
;
Cl2 (C2 H3 N)2 (C18 H15 P)2 Ru, 2(C2 H3 N)
;
_chemical_formula_sum            'C44 H42 Cl2 N4 P2 Ru'
_chemical_formula_weight         860.73
_chemical_name_systematic
;
<i>cis</i>--<i>cis</i>--<i>trans</i>-Bis(acetonitrile-
\kN)dichloridobis(triphenylphosphine-\kP)ruthenium(II) acetonitrile disolvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0622(9)
_cell_length_b                   18.0167(18)
_cell_length_c                   25.628(2)
_cell_measurement_reflns_used    7584
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.64
_cell_volume                     4184.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25910
_diffrn_reflns_theta_full        29.03
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_correction_T_min  0.7912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.300
_refine_ls_abs_structure_details 'Flack (1983), 4387 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         10568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+1.2863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                9200
_reflns_number_total             10568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2537.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_database_code               2216993
_cod_database_fobs_code          2216993