Synthesis, structure and electrochemical behaviour of Ru(ii)- and Pt(ii)-carbene complexes of the NCN-pincer 1,3-bis(2-pyridylmethyl)-1H-benzimidazolium chloride
Das Adhikary, Sirsendu; Samanta, Tapastaru; Roymahapatra, Gourisankar; Loiseau, Frédérique; Jouvenot, Damien; Giri, Santanab; Chattaraj, Pratim K.; Dinda, Joydev; New Journal of Chemistry 34 (2010) 1974–; doi:10.1039/b9nj00698b

data_7053418
_publ_section_title
;
 Synthesis, structure and electrochemical behaviour of Ru(ii)- and
 Pt(ii)-carbene complexes of the NCN-pincer
 1,3-bis(2-pyridylmethyl)-1H-benzimidazolium chloride
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1974
_journal_paper_doi               10.1039/b9nj00698b
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C43 H39.5 F12 N10.5 P2 Ru'
_chemical_formula_weight         1094.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2009-04-09
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90.20(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.910(1)
_cell_length_b                   19.351(2)
_cell_length_c                   21.617(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     4982.0(10)
_computing_cell_refinement       'Enraf-Nonius kappa ccd'
_computing_data_collection       'Enraf-Nonius kappa ccd'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      200.0
_diffrn_measurement_device_type  'Bruker Enraf Nonius kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.12831
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28016
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         10.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2212.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.948
_refine_ls_goodness_of_fit_ref   1.948
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     658
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.0089
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0659
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                5038
_reflns_number_total             7661
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b9nj00698b.txt
_cod_data_source_block           Monoclinic_?
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_cell_volume        4981.7(8)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C43 H39.50 F12 N10.50 P2 Ru '
_cod_database_code               7053418