Oxygen atom transfer from RevO to tertiary diphosphines: spacer length and chemical differentiation of products
Bhattacharyya, Sibaprasad; Chakraborty, Indranil; Dirghangi, Bimal Kumar; Chakravorty, Animesh; Chemical Communications  (2000) 1813–; doi:10.1039/b004565i

data_7115125
_publ_section_title
;
 Oxygen atom transfer from RevO to tertiary diphosphines: spacer length
 and chemical differentiation of products
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1813
_journal_paper_doi               10.1039/b004565i
_journal_year                    2000
_chemical_formula_sum            'C35 H31 Cl4 N4 O2 P2 Re'
_chemical_formula_weight         929.58
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 104.68(3)
_cell_angle_gamma                90.00
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_cell_length_b                   12.730(6)
_cell_length_c                   16.840(7)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      7
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_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 R3m/V'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_standards_decay_%        0
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       rhombic
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_refine_diff_density_min         -0.788
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+80.4023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1369
_refine_ls_wR_factor_obs         0.1060
_reflns_number_observed          3386
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004565i.txt
_cod_data_source_block           709re
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+80.4023P] 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^)+(0.0374P)^2^+80.4023P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy atom method' was changed
to 'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        7331.5(51)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7115125