{1,1'-[(2,2-Dimethylpropane-1,3-diyl)bis(nitrilomethylidyne)]di-2-naphtholato}dioxidomolybdenum(VI) dichloromethane 1.75-solvate
Monadi, Niaz; Sheikhshoaie, Iran; Rezaeifard, Abdoreza; Stoeckli-Evans, Helen; Acta Crystallographica Section E 65 (2009) m1124–m1125; doi:10.1107/S1600536809032759

data_2223220
_publ_section_title
;{1,1'-[(2,2-Dimethylpropane-1,3-diyl)bis(nitrilomethylidyne)]di-2-naphtholato}dioxidomolybdenum(VI)
 dichloromethane 1.75-solvate
;
_journal_coeditor_code           WM2248
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1124
_journal_page_last               m1125
_journal_paper_doi               10.1107/S1600536809032759
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mo (C27 H24 N2 O2)O2], 1.75C H2 Cl2'
_chemical_formula_moiety         'C27 H24 Mo N2 O4, 1.75(C H2 Cl2)'
_chemical_formula_sum            'C28.75 H27.5 Cl3.5 Mo N2 O4'
_chemical_formula_weight         685.04
_chemical_name_systematic
;
{1,1'-[(2,2-Dimethylpropane-1,3-diyl)bis(nitrilomethylidyne)]di-2-
naphtholato}dioxidomolybdenum(VI) dichloromethane 1.75-solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.861(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.6049(18)
_cell_length_b                   10.7743(8)
_cell_length_c                   21.6474(14)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.00
_cell_volume                     5932.7(8)
_computing_cell_refinement       'CELL in IPDS-I (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE in IPDS-I (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS-I (Stoe & Cie, 2000)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.829
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+13.6226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                4789
_reflns_number_total             5537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2248.cif
_cod_data_source_block           I
_cod_original_cell_volume        5932.7(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28.75 H27.50 Cl3.50 Mo N2 O4'
_cod_database_code               2223220
_cod_database_fobs_code          2223220