Chemical Control on the Coordination Mode of Benzaldehyde Semicarbazone Ligands. Synthesis, Structure, and Redox Properties of Ruthenium Complexes
Falguni Basuli; Shie-Ming Peng; Samaresh Bhattacharya; Inorganic Chemistry 40 (2001) 1126–1133; doi:10.1021/ic000915e

data_4319360
_publ_section_title
;
 Chemical Control on the Coordination Mode of Benzaldehyde Semicarbazone
 Ligands. Synthesis, Structure, and Redox Properties of Ruthenium
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1126
_journal_page_last               1133
_journal_paper_doi               10.1021/ic000915e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C44 H37 N4 O3 P2 Cl Ru '
_chemical_formula_sum            'C44 H37 Cl N4 O3 P2 Ru'
_chemical_formula_weight         868.26
_chemical_name_systematic        ?
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.864(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.7178(10)
_cell_length_b                   17.4695(23)
_cell_length_c                   23.109(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.80
_cell_measurement_theta_min      9.50
_cell_volume                     3921.0(8)
_computing_cell_refinement       CAD4-express
_computing_data_collection       CAD4-express
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6891
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.58
_exptl_absorpt_correction_T_max  0.8165
_exptl_absorpt_correction_T_min  0.7412
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             1772.12
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       869(42)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     497
_refine_ls_number_reflns         5753
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.048
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          5753
_reflns_number_total             6891
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic000915e_1.cif
_cod_data_source_block           IC5843
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H37 N4 O3 P2 Cl Ru '
_cod_database_code               4319360