Synthesis, X-ray structural features, DFT calculations and fluorescence studies of a new pyridoxal-benzimidazole ligand and its respective molybdenum complex
Pereira, Mateus Brum; Kopp, Cristiéli R.; Fontana, Liniquer A.; de Oliveira, Gelson Manzoni; Back, Davi Fernando; Piquini, Paulo C.; Villetti, Marcos A.; New Journal of Chemistry 38 (2014) 3092–; doi:10.1039/c4nj00259h

data_7054044
_publ_section_title
;
 Synthesis, X-ray structural features, DFT calculations and fluorescence
 studies of a new pyridoxal-benzimidazole ligand and its respective
 molybdenum complex
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3092
_journal_paper_doi               10.1039/c4nj00259h
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C18 H28 Mo N3 O8.50 S2'
_chemical_formula_sum            'C18 H28 Mo N3 O8.5 S2'
_chemical_formula_weight         582.49
_chemical_melting_point          473
_chemical_name_common            'Pyridoxal phenylene molybdenum complex'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-12-01T18:03:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.4380(10)
_cell_angle_beta                 81.1780(10)
_cell_angle_gamma                80.1810(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6409(2)
_cell_length_b                   9.7269(2)
_cell_length_c                   13.3073(2)
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0745
_cell_measurement_theta_min      2.194
_cell_volume                     1176.91(4)
_computing_cell_refinement       'BRUKER SANT'
_computing_data_collection       'BRUKER APEX-II'
_computing_data_reduction        'BRUKER SOFTWARE'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'X8 APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19189
_diffrn_reflns_theta_full        26.79
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9276
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4998
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.533
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                3465
_reflns_number_total             4998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00259h2.cif
_cod_data_source_block           teste1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '473K' was changed to '473' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7054044--7054045.cif.

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_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C18 H28 Mo N3 O8.50 S2'
_cod_database_code               7054044