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_4319361
_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_sum            'C45 H37 Cl N4 O4 P2 Ru'
_chemical_formula_weight         896.25
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                111.17(2)
_cell_angle_beta                 91.12(2)
_cell_angle_gamma                106.337(13)
_cell_formula_units_Z            2
_cell_length_a                   10.212(2)
_cell_length_b                   13.011(2)
_cell_length_c                   17.218(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      7.50
_cell_volume                     2028.4(7)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCSDP DATRD2'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'NONIUS CAD4'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.8898
_exptl_absorpt_correction_T_min  0.8330
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_description       columnar
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_exptl_crystal_size_mid          0.20
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_refine_diff_density_min         -0.370
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_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.0773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_obs         0.0794
_reflns_number_observed          5553
_reflns_number_total             7125
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000915e_2.cif
_cod_data_source_block           ic6514
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.0773P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.0773P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2028.3(6)
_cod_database_code               4319361