The effect of Brønsted acids on the stability of oxo-alkoxide and imido-alkoxide complexes of molybdenum
Gibson, Vernon C.; Graham, Andrew J.; Ormsby, Daniel L.; Ward, Brian P.; White, Andrew J. P.; Williams, David J.; Journal of the Chemical Society, Dalton Transactions  (2002) 2597–; doi:10.1039/b202281h

data_7011625
_publ_section_title
;
 The effect of Br\/onsted acids on the stability of oxo-alkoxide and
 imido-alkoxide complexes of molybdenum
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2597
_journal_paper_doi               10.1039/b202281h
_journal_year                    2002
_chemical_formula_sum            'C83.5 H130 Mo4 N6 O8'
_chemical_formula_weight         1729.70
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.763(11)
_cell_angle_beta                 108.433(10)
_cell_angle_gamma                113.899(11)
_cell_formula_units_Z            1
_cell_length_a                   12.2759(15)
_cell_length_b                   15.073(2)
_cell_length_c                   15.1840(15)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      11.27
_cell_volume                     2322.0(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_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 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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7048
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.22
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.714
_exptl_absorpt_correction_T_max  0.4550
_exptl_absorpt_correction_T_min  0.0428
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Ruby red'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       prisms
_exptl_crystal_F_000             905
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00029(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6038
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_obs          0.0579
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+0.1421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1644
_refine_ls_wR_factor_obs         0.1367
_reflns_number_observed          4687
_reflns_number_total             6652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b202281h.txt
_cod_data_source_block           VG0020
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+0.1421P] 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^)+(0.1008P)^2^+0.1421P] 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        2322.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C83.50 H130 N6 O8 Mo4'
_cod_database_code               7011625