1-Acetonitrile-3-chloro-1,2-(μ-3,5-dinitrobenzoato-κ^2^<i>O</i>,<i>O</i>')-1-(triphenylphosphine-κ<i>P</i>)-<i>closo</i>-1-ruthenaundecaborane
Guo, Qing-Liang; Dou, Jian-Min; Wu, Li-Bin; Li, Da-Cheng; Wang, Daqi; Acta Crystallographica Section E 61 (2005) m2613–m2615; doi:10.1107/S1600536805036639

data_2207437
_publ_section_title
1-Acetonitrile-3-chloro-1,2-(\m-3,5-dinitrobenzoato-\k^2^<i>O</i>,<i>O</i>')-1-(triphenylphosphine-\k<i>P</i>)-<i>closo</i>-1-ruthenaundecaborane
_journal_coeditor_code           BH6038
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2613
_journal_page_last               m2615
_journal_paper_doi               10.1107/S1600536805036639
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ru (C7 H11 B10 Cl N2 O6) (C2 H3 N) (C18 H15 P)]'
_chemical_formula_moiety         'C27 H29 B10 Cl N3 O6 P Ru'
_chemical_formula_sum            'C27 H29 B10 Cl N3 O6 P Ru'
_chemical_formula_weight         767.12
_chemical_name_systematic
;
1-Acetonitrile-3-chloro-1,2-(\m-3,5-dinitrobenzoato-\k^2^O,O')-
1-(triphenylphosphine-\kP)-closo-1-ruthenaundecaborane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.485(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.987(2)
_cell_length_b                   14.069(3)
_cell_length_c                   22.709(3)
_cell_measurement_reflns_used    3660
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.617
_cell_volume                     3708.0(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19262
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_correction_T_min  0.7969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     975
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0254P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                3841
_reflns_number_total             6523
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh6038.cif
_cod_data_source_block           I
_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_cell_volume        3708.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207437
_cod_database_fobs_code          2207437