[Hydridotris(pyrazol-1-yl-κ<i>N</i>^2^)borato]bis(methylamino-κ<i>N</i>)(triphenylphosphine-κ<i>P</i>)ruthenium(II) chloride dichloromethane solvate monohydrate
Lin, Yi-Dong; Chang, Chin-Pei; Huang, Quan-Sheng; Lo, Yih-Hsing; Acta Crystallographica Section E 68 (2012) m1346–; doi:10.1107/S1600536812042110

data_2236517
_publ_section_title
;
 [Hydridotris(pyrazol-1-yl-\k<i>N</i>^2^)borato]bis(methylamino-\k<i>N</i>)(triphenylphosphine-\k<i>P</i>)ruthenium(II)
 chloride dichloromethane solvate monohydrate
;
_journal_coeditor_code           NG5297
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1346
_journal_paper_doi               10.1107/S1600536812042110
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ru (C9 H10 B N6) (C H5 N)2 (C18 H15 P)] Cl , C H2 Cl2 , H2 O'
_chemical_formula_moiety         'C29 H35 B N8 P Ru, Cl, C H2 Cl2, H2 O'
_chemical_formula_sum            'C30 H39 B Cl3 N8 O P Ru'
_chemical_formula_weight         776.89
_chemical_name_systematic
;
[Hydridotris(pyrazol-1-yl-\k<i>N</i>^2^)borato]bis(methylamino-<i>N</i>k)
(triphenylphosphine-\k<i>P</i>)ruthenium(II) chloride dichloromethane solvate
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.405(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3791(8)
_cell_length_b                   13.1285(9)
_cell_length_c                   21.5723(15)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.66
_cell_volume                     3476.7(4)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.1101
_diffrn_reflns_av_sigmaI/netI    0.1810
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22188
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing; 1995)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.820
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0634P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                2862
_reflns_number_total             6102
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5297.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236517
_cod_database_fobs_code          2236517