A 4-ethylpyridine complex of tetrachloromolybdenum(III) and its oxidation product
Modec, Barbara; Brenčič, Jurij V.; Golič, Ljubo; Acta Crystallographica Section C 56 (2000) 780–782; doi:10.1107/S0108270100004911

data_2011150
_publ_section_title
;
 A 4-ethylpyridine complex of tetrachloromolybdenum(III) and its
 oxidation product
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              780
_journal_page_last               782
_journal_paper_doi               10.1107/S0108270100004911
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mo Cl4 (C7 H9 N)2]'
_chemical_formula_moiety         'C14 H18 Cl4 Mo1 N2'
_chemical_formula_structural     'Mo Cl4 (C7H9N))2'
_chemical_formula_sum            'C14 H18 Cl4 Mo N2'
_chemical_formula_weight         452.06
_chemical_name_systematic
;
trans-tetrachlorodi(4-ethylpyridine)molybdenum(IV)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 98.012(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   16.1077(8)
_cell_length_b                   7.6691(4)
_cell_length_c                   7.1566(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      10.04
_cell_volume                     875.44(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'Xtal3.4 DIFDAT, SORTRF and ADDREF (Hall et al., 1995)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'Xtal3.4 BONDLA and CIFIO'
_computing_structure_refinement  'Xtal3.4 CRYLSQ'
_computing_structure_solution    Xtal3.4
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .012
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5116
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        .61
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.35
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .095
_refine_diff_density_max         .539
_refine_diff_density_min         -.529
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.317
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_gt           .017
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = W~F~^.^W~S~, where W~F~(F~o~ < 20) = (F~o~/20)^1.5^,
W~F~(F~o~ > 22) = (22/F~o~)^1^,
W~F~(20 < F~o~<22) = 1,
and W~S~(sin\Q < 0.48) = (0.48/sin\Q)^2.0^
W~S~(sin\Q > 0.56) = (sin\Q/0.56)^2.0^
W~S~(0.48 < sin\Q < 0.56) = 1
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .028
_reflns_number_observed          1114
_reflns_number_total             1358
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            na1469.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C14 H18 Cl4 Mo1 N2'
_cod_database_code               2011150
_cod_database_fobs_code          2011150