A Dioxomolybdenum(VI) Complex with a New Enantiomerically Pure Tetrahydrosalen Ligand
Elias, Horst; Stock, Frank; Röhr, Caroline; Acta Crystallographica Section C 53 (1997) 862–864; doi:10.1107/S0108270197003375

data_2006322
_publ_section_title
;
 A Dioxomolybdenum(VI) Complex with a New Enantiomerically Pure
 Tetrahydrosalen Ligand
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              862
_journal_page_last               864
_journal_paper_doi               10.1107/S0108270197003375
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Mo O2(C22 H28 N2 O2)], C H Cl3'
_chemical_formula_sum            'C23 H29 Cl3 Mo N2 O4'
_chemical_formula_weight         599.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.22
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.673(8)
_cell_length_b                   11.935(9)
_cell_length_c                   11.478(8)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      7.0
_cell_volume                     1278.6(17)
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0092
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3328
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       plate
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.03
_refine_diff_density_min         -1.27
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.07(5)
_refine_ls_extinction_coef       0.044(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment
'H atoms riding (CHCl~3~ H atoms not included)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_obs          .0389
_refine_ls_shift/esd_max         0.198
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.4911P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1014
_refine_ls_wR_factor_obs         .1010
_reflns_number_observed          3047
_reflns_number_total             3074
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1300.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.4911P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.4911P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1278.6(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        '[Mo O2 (C22 H28 N2 O2)] C H Cl3'
_cod_database_code               2006322