<i>trans</i>-Carbonyl[dihydrobis(1,2,4-triazol-1-yl-κ<i>N</i>^2^)borato]hydridobis(triphenylphosphine-κ<i>P</i>)ruthenium(II) acetonitrile solvate
Huh, Seong; Acta Crystallographica Section E 64 (2008) m290–m290; doi:10.1107/S160053680706792X

data_2217588
_publ_section_title
;<i>trans</i>-Carbonyl[dihydrobis(1,2,4-triazol-1-yl-\k<i>N</i>^2^)borato]hydridobis(triphenylphosphine-\k<i>P</i>)ruthenium(II)
 acetonitrile solvate
;
_journal_coeditor_code           NC2075
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m290
_journal_page_last               m290
_journal_paper_doi               10.1107/S160053680706792X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ru (C4 H6 B N6) H (C18 H15 P)2 (C O)], C2 H3 N'
_chemical_formula_moiety         'C41 H37 B N6 O P2 Ru, C2 H3 N'
_chemical_formula_sum            'C43 H40 B N7 O P2 Ru'
_chemical_formula_weight         844.64
_chemical_name_systematic
;
<i>trans</i>-Carbonyl[dihydrobis(1,2,4-triazol-1-yl-
\k<i>N</i>^2^)borato]hydridobis(triphenylphosphine-\k<i>P</i>)ruthenium(II)
acetonitrile solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.438(11)
_cell_angle_beta                 89.552(15)
_cell_angle_gamma                70.731(14)
_cell_formula_units_Z            2
_cell_length_a                   9.07330(10)
_cell_length_b                   11.8032(3)
_cell_length_c                   20.2609(6)
_cell_measurement_reflns_used    31908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     1965.4(2)
_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_molecular_graphics    'SHELXTL/PC (Bruker, 1998)'
_computing_publication_material  'SHELXTL/PC (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scan 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  0.060
_diffrn_reflns_av_sigmaI/netI    0.064
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31908
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.8377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block cut from needle'
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.794
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8964
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0387P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                6896
_reflns_number_total             8964
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2075.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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               2217588
_cod_database_fobs_code          2217588