Synthesis, characterisation and catalytic behaviour of a novel class of chromium(III) and vanadium(III) complexes containing bi- and tri-dentate imidazole chelating ligands: a comparative study
Thomas Rüther; Kingsley J. Cavell; Nathalie C. Braussaud; Brian W. Skelton; Allan H. White; J. Chem. Soc., Dalton Trans.  (2002) 4684–4693; doi:10.1039/b207248c

data_7012057
_publ_section_title
;
 Synthesis, characterisation and catalytic behaviour of a novel class
 of chromium(III) and vanadium(III) complexes containing bi- and
 tri-dentate imidazole chelating ligands: a comparative study
;
_journal_issue                   24
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4684
_journal_page_last               4693
_journal_paper_doi               10.1039/b207248c
_journal_year                    2002
_chemical_formula_sum            'C13 H16 Cl3 Cr N6 O'
_chemical_formula_weight         430.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             01-02-13
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.4190(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.9757(2)
_cell_length_b                   14.6946(5)
_cell_length_c                   17.5803(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.6
_cell_volume                     1796.71(10)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .071
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37346
_diffrn_reflns_theta_max         37.61
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       bar
_exptl_crystal_F_000             876
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .547
_refine_diff_density_min         -.373
_refine_ls_goodness_of_fit_all   .983
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .03
_refine_ls_shift/su_max          .022
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .038
_refine_ls_wR_factor_ref         .035
_reflns_d_resolution_high        .582
_reflns_d_resolution_low         11.236
_reflns_Friedel_coverage         0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -30
_reflns_number_gt                6992
_reflns_number_total             9433
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b207248c.txt
_cod_data_source_block           trcr
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C13 H16 Cl3 Cr1 N6 O1'
_cod_database_code               7012057