P-Stereogenic bisphosphines with a hydrazine backbone: from N-N atropoisomerism to double nitrogen inversion.
Prades, Amparo; Núñez-Pertíñez, Samuel; Riera, Antoni; Verdaguer, Xavier; Chemical communications (Cambridge, England) 53 (2017) 4605–4608; doi:10.1039/c7cc01944k

data_7120078
_publ_section_title
;
 P-Stereogenic bisphosphines with a hydrazine backbone: from N-N
 atropoisomerism to double nitrogen inversion.
;
_journal_issue                   33
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4605
_journal_page_last               4608
_journal_paper_doi               10.1039/c7cc01944k
_journal_volume                  53
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C54 H54 B F24 N2 P2 Rh'
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_space_group_name_Hall           'P 2yb'
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_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_audit_update_record
;
2017-02-17 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
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_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
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_computing_structure_solution    Sir2011
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_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
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;
CrysAlisPro 1.171.38.37f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
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_exptl_crystal_size_mid          0.15
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_refine_ls_abs_structure_details
;
 Flack x determined using 10822 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(2)
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.3360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_full    0.999
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_reflns_number_gt                23454
_reflns_number_total             23935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01944k2.cif
_cod_data_source_block           APR11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2790.56(6)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7120078
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2014-3
_shelx_res_checksum              68362