Divergent Reactivity of a Phosphinidene-Bridged Dimolybdenum Complex Toward 1-Alkynes: P–C, P–H, C–C, and C–H Couplings
García, M. Esther; García-Vivó, Daniel; Ruiz, Miguel A.; Sáez, David; Organometallics  (2017) –; doi:10.1021/acs.organomet.7b00121

data_4087234
_publ_section_title
;
 Divergent Reactivity of a Phosphinidene-Bridged Dimolybdenum Complex
 Toward 1-Alkynes: P--C, P--H, C--C, and C--H Couplings
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_journal_name_full               Organometallics
_journal_paper_doi               10.1021/acs.organomet.7b00121
_journal_year                    2017
_chemical_formula_moiety         'C37 H49 Mo2 O3 P'
_chemical_formula_sum            'C37 H49 Mo2 O3 P'
_chemical_formula_weight         764.61
_space_group_IT_number           14
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_formula_units_Z            4
_cell_length_a                   10.731(11)
_cell_length_b                   21.16(2)
_cell_length_c                   14.996(15)
_cell_measurement_reflns_used    864
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.22
_cell_volume                     3405(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.192
_diffrn_detector_type            'Bruker-AXS SMART 1k'
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      'frames, 0.3\% width'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS Platform'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass fibre'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
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_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'sealed X-ray tube'
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_diffrn_source_target            Mo
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_exptl_absorpt_coefficient_mu    0.818
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Red
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4616
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7b00121_si_003.cif
_cod_data_source_block           compound3trans
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '173(2)K' was changed to '173(2)'
- the value should be numeric and without a unit designator.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/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.

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/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.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

The following automatic conversions were performed:

data name '_diffrn_specimen_support' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4087234