N-Heterocyclic Carbene Adducts of Molybdenum Tetracarboxylate Complexes
Robinson, Thomas P.; Johnson, Andrew L.; Raithby, Paul R.; Kociok-Kohn, Gabriele; Organometallics 35 (2016) 2494–; doi:10.1021/acs.organomet.6b00386

data_4086601
_publ_section_title
;
 N-Heterocyclic Carbene Adducts of Molybdenum Tetracarboxylate Complexes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2494
_journal_paper_doi               10.1021/acs.organomet.6b00386
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C26 H32 F12 Mo2 N4 O8'
_chemical_formula_weight         948.43
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;
 ?
;
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_cell_angle_beta                 106.754(5)
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_cell_length_a                   11.3739(6)
_cell_length_b                   12.0093(7)
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_cell_measurement_temperature    150(2)
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_cell_volume                     1765.44(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP 3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa CCD Diffractometer'
_diffrn_measurement_method       'omega and phi scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0509
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         3.167
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.824
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_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             944
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8722
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0476P)^2^+5.4965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6803
_reflns_number_total             8722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00386_si_002.cif
_cod_data_source_block           '[Mo2(OTFA)4](L3)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086597--4086604.cif.
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_cod_database_code               4086601
_shelxl_version_number           2013-4
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_shelx_hkl_checksum              83448