Carbonyl[dihydrobis(pyrazol-1-yl-κ<i>N</i>^2^)borato]hydridobis(tri-<i>p</i>-tolylphosphine-κ<i>P</i>)ruthenium(II)
Huh, Seong; Park, Young Jun; Lough, Alan. J.; Jun, Moo-Jin; Acta Crystallographica Section C 56 (2000) 416–417; doi:10.1107/S0108270199016649

data_2010816
_publ_section_title
Carbonyl[dihydrobis(pyrazol-1-yl-\k<i>N</i>^2^)borato]hydridobis(tri-<i>p</i>-tolylphosphine-\k<i>P</i>)ruthenium(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              416
_journal_page_last               417
_journal_paper_doi               10.1107/S0108270199016649
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ru H (C O) (C6 H8 B N4) (C21 H21 P)2]'
_chemical_formula_moiety         'C49 H51 B N4 O P2 Ru'
_chemical_formula_sum            'C49 H51 B N4 O P2 Ru'
_chemical_formula_weight         885.76
_chemical_name_systematic
;
Carbonyl[dihydrobis(pyrazol-1-yl-\kN^2^)borato]hydridobis-
(tri-p-tolylphosphine-\kP)ruthenium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.644(7)
_cell_angle_beta                 116.816(8)
_cell_angle_gamma                90.965(7)
_cell_formula_units_Z            2
_cell_length_a                   13.3445(2)
_cell_length_b                   13.7089(2)
_cell_length_c                   14.2471(2)
_cell_measurement_reflns_used    14686
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      4.19
_cell_volume                     2195.8(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full .966
_diffrn_measured_fraction_theta_max .966
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_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     .71073
_diffrn_reflns_av_R_equivalents  .103
_diffrn_reflns_av_sigmaI/netI    .1356
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14686
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .471
_exptl_absorpt_correction_T_max  .954
_exptl_absorpt_correction_T_min  .891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .731
_refine_diff_density_min         -.987
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .965
_refine_ls_R_factor_all          .114
_refine_ls_R_factor_gt           .061
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0651P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .152
_reflns_number_gt                4669
_reflns_number_total             7547
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja1005.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_original_cell_volume        2195.85(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2010816
_cod_database_fobs_code          2010816