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_7115124
_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            'C44 H40 Cl4 N4 O P2 Re'
_chemical_formula_weight         1030.74
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                89.47(3)
_cell_angle_beta                 80.08(4)
_cell_angle_gamma                81.41(4)
_cell_formula_units_Z            2
_cell_length_a                   10.110(6)
_cell_length_b                   10.668(5)
_cell_length_c                   20.760(7)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     2180.5(18)
_computing_cell_refinement       'Siemens P3/P4 PC V4.27'
_computing_data_collection       'Siemens P3/P4 PC V4.27'
_computing_data_reduction        'Siemens P3/P4 PC V4.27'
_computing_molecular_graphics    'Siemens SHELXTL V5.03 PC'
_computing_publication_material  'Siemens SHELXTL V5.03 PC'
_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'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0519
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6515
_diffrn_reflns_theta_max         23.51
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.143
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.624
_refine_diff_density_min         -2.802
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_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_obs          0.0542
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_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+12.6943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1477
_refine_ls_wR_factor_obs         0.1279
_reflns_number_observed          5198
_reflns_number_total             6424
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004565i.txt
_cod_data_source_block           710re
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0744P)^2^+12.6943P] 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^)+(0.0744P)^2^+12.6943P] 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        2180.7(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115124