Oxidovanadium(iv), oxidomolybdenum(vi) and cobalt(iii) complexes of o-phenylenediamine derivatives: oxidative dehydrogenation and photoluminescence
Chaudhuri, Satyabrata; Bera, Sachinath; Biswas, Manas Kumar; Roy, Amit Saha; Weyhermüller, Thomas; Ghosh, Prasanta; Inorg. Chem. Front. 1 (2014) 331–; doi:10.1039/C3QI00103B

data_4348006
_publ_section_title
;
 Oxidovanadium(iv), oxidomolybdenum(vi) and cobalt(iii) complexes of
 o-phenylenediamine derivatives: oxidative dehydrogenation and
 photoluminescence
;
_journal_issue                   4
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              331
_journal_paper_doi               10.1039/C3QI00103B
_journal_volume                  1
_journal_year                    2014
_chemical_compound_source        'dichloromethane, hexane'
_chemical_formula_moiety         'C25 H19 Mo N3 O3'
_chemical_formula_sum            'C25 H19 Mo N3 O3'
_chemical_formula_weight         505.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                FNG-PG-506-88
_audit_creation_date             2012-08-22
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.524(4)
_cell_angle_beta                 83.276(5)
_cell_angle_gamma                81.837(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9292(2)
_cell_length_b                   11.4808(6)
_cell_length_c                   11.7269(9)
_cell_measurement_reflns_used    18351
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.6021
_cell_volume                     1023.71(10)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15702
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.95069
_exptl_absorpt_correction_T_min  0.87712
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0343P)^2^+0.7181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                6061
_reflns_number_total             6499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3qi00103b2.cif
_cod_data_source_block           5
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4348006