Reactions of oxo- and peroxo-molybdenum complexes with B(C6F5)3: crystal structures of cis-[MoO{OB(C6F5)3}(η2-ONEt2)2] and cis-[MoO{OB(C6F5)3}{η2-PhN(O)C(O)Ph}2]
Doerrer, Linda H.; Galsworthy, Jane R.; Green, Malcolm L. H.; Leech, Michael A.; Müller, Matthias; Journal of the Chemical Society, Dalton Transactions  (1998) 3191–; doi:10.1039/a803126f

data_7028096
_publ_section_title
;
 Reactions of oxo- and peroxo-molybdenum complexes with B(C6F5)3: crystal
 structures of cis-[MoO{OB(C6F5)3}(\h2-ONEt2)2] and
 cis-[MoO{OB(C6F5)3}{\h2-PhN(O)C(O)Ph}2]
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3191
_journal_paper_doi               10.1039/a803126f
_journal_year                    1998
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C46.25 H26 Mo1 F15 O6 N2 B1 '
_chemical_formula_sum            'C46.25 H26 B F15 Mo N2 O6'
_chemical_formula_weight         1097.45
_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
_audit_creation_date             98-06-24
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                102.500(5)
_cell_angle_beta                 98.190(4)
_cell_angle_gamma                106.397(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2840(8)
_cell_length_b                   12.4090(8)
_cell_length_c                   18.598(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2169.7(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1996)'
_computing_data_collection       'DIP2000 software (Enraf-Nonius)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      100
_diffrn_measurement_device       '  Enraf-nonius DIP2020 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4580
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.41
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' square plate '
_exptl_crystal_F_000             1091.85
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.1318
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         4201
_refine_ls_R_factor_obs          0.0465
_refine_ls_shift/su_max          0.000835
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 1.30 0.780E-01 0.968
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0455
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_observed          4201
_reflns_number_total             4580
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            f803126sup1.cif
_cod_data_source_block           CRYSTALS_cif
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2169.7
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C46.25 H26 Mo1 F15 O6 N2 B1 '
_cod_database_code               7028096