{4,4',6,6'-Tetrachloro-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}dioxidomolybdenum(VI)
Kargar, Hadi; Kubicki, Maciej; Acta Crystallographica Section E 68 (2012) m1251–m1252; doi:10.1107/S160053681203807X

data_2236641
_publ_section_title
;
 {4,4',6,6'-Tetrachloro-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}dioxidomolybdenum(VI)
;
_journal_coeditor_code           SU2496
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1251
_journal_page_last               m1252
_journal_paper_doi               10.1107/S160053681203807X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mo (C19 H16 Cl4 N2 O2) O2]'
_chemical_formula_moiety         'C19 H16 Cl4 Mo N2 O4'
_chemical_formula_sum            'C19 H16 Cl4 Mo N2 O4'
_chemical_formula_weight         574.08
_chemical_name_common
;
[Bis(3,5-dichloroalicylidene)-2,2-dimethyl-1,3-propandiamine]dioxomolybdenum(VI)
;
_chemical_name_systematic
;
{4,4',6,6'-Tetrachloro-2,2'-[2,2-dimethylpropane-1,3-
diylbis(nitrilomethanylylidene)]diphenolato}dioxidomolybdenum(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.397(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.840(5)
_cell_length_b                   15.457(5)
_cell_length_c                   22.173(5)
_cell_measurement_reflns_used    5865
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.87
_cell_measurement_theta_min      2.57
_cell_volume                     4298(2)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Agilent Super Nova Atlas CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67900
_diffrn_reflns_theta_full        73.77
_diffrn_reflns_theta_max         73.77
_diffrn_reflns_theta_min         3.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.835
_exptl_absorpt_correction_T_max  0.4109
_exptl_absorpt_correction_T_min  0.1041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2011)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+2.3531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                8373
_reflns_number_total             8626
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2496.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236641
_cod_database_fobs_code          2236641