A Chelate-Stabilized Molybdenum‒Imido‒Alkylidene Complex, [TpMo{CHC(Me)~2~Ph}(NAr)(OTf)]
Vaughan, W. M.; Bonella, J. M.; Abboud, K. A.; Acta Crystallographica Section C 51 (1995) 1075–1078; doi:10.1107/S010827019401231X

data_2003546
_publ_section_title
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 A Chelate-Stabilized Molybdenum--Imido--Alkylidene Complex,
 [TpMo{CHC(Me)~2~Ph}(NAr)(OTf)]
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1075
_journal_page_last               1078
_journal_paper_doi               10.1107/S010827019401231X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C32 H39 B1 F3 Mo1 N7 O3 S1'
_chemical_formula_sum            'C32 H39 B F3 Mo N7 O3 S'
_chemical_formula_weight         765.51
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.434(2)
_cell_length_b                   13.699(2)
_cell_length_c                   25.148(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     3594.5(10)
_diffrn_measurement_device       'Siemens P3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3603
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.48
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_number_parameters     437
_refine_ls_number_reflns         2489
_refine_ls_R_factor_obs          0.0530
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0546
_reflns_number_observed          2489
_reflns_number_total             3575
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            fg1016.cif
_cod_data_source_block           fg1016a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^2^]'
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^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3595.0(10)
_cod_original_formula_sum        'C32 H39 B1 F3 Mo1 N7 O3 S1'
_cod_database_code               2003546