A cluster containing a pyrazole ligand: [Ru~3~(μ-H)(μ-N~2~C~3~H~3~)(CO)~10~]
Lozano Diz, Enrique; Neels, Antonia; Therrien, Bruno; Stoeckli-Evans, Helen; Süss-Fink, Georg; Acta Crystallographica Section E 58 (2002) m110–m112; doi:10.1107/S1600536802002957

data_2200975
_publ_section_title
;
 A cluster containing a pyrazole ligand:
 [Ru~3~(\m-H)(\m-N~2~C~3~H~3~)(CO)~10~]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m110
_journal_page_last               m112
_journal_paper_doi               10.1107/S1600536802002957
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ru3 H (C3 H3 N2) (CO)10], C1.50 H3'
_chemical_formula_moiety         'C14.50 H7 N2 O10 Ru3'
_chemical_formula_sum            'C14.5 H7 N2 O10 Ru3'
_chemical_formula_weight         672.43
_chemical_name_systematic
;
decacarbonyl-1\k^4^C,2\k^3^C,3\k^3^C-\m-hydrido-2:3\k^2^H:H-\m-pyrazolyl-
2:3\k^2^N^1^:N^2^-triangulo-triruthenium
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 90.380(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.2248(11)
_cell_length_b                   9.1670(5)
_cell_length_c                   59.834(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.2
_cell_volume                     7802.1(10)
_computing_cell_refinement       'CELL (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full .951
_diffrn_measured_fraction_theta_max .951
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_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  .041
_diffrn_reflns_av_sigmaI/netI    .028
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            18544
_diffrn_reflns_theta_full        22.3
_diffrn_reflns_theta_max         22.34
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  .251
_exptl_absorpt_correction_T_min  .224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .40
_refine_diff_density_max         1.00
_refine_diff_density_min         -.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         4743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.36
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+252.1712P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .106
_refine_ls_wR_factor_ref         .107
_reflns_number_gt                4474
_reflns_number_total             4743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6053.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-29

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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C14.50 H7 N2 O10 Ru3'
_cod_database_code               2200975
_cod_database_fobs_code          2200975