Transition metal (Rh and Fe) complexes and main-group (Se and B) adducts with N,N'-diphosphanyl NHC ligands: a study of stereoelectronic properties.
Ai, Pengfei; Danopoulos, Andreas A.; Braunstein, Pierre; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4771–4779; doi:10.1039/c6dt00318d

data_7038249
_publ_section_title
;
 Transition metal (Rh and Fe) complexes and main-group (Se and B) adducts
 with N,N'-diphosphanyl NHC ligands: a study of stereoelectronic
 properties.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4771
_journal_page_last               4779
_journal_paper_doi               10.1039/c6dt00318d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C38 H76 N4 P4 Rh, 2(C H2 Cl2), Cl'
_chemical_formula_sum            'C40 H80 Cl5 N4 P4 Rh'
_chemical_formula_weight         1021.12
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-01-22 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                88.107(2)
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_cell_angle_gamma                72.376(2)
_cell_formula_units_Z            2
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_cell_length_b                   15.1086(13)
_cell_length_c                   15.8170(13)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.48
_cell_volume                     2990.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       prism
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
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_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
 The residual electron density was assigned to a molecule of
 the pentane solvent [59/2 = 29 e per asymmetric unit; one molecule
 of C5H12 would give 42e].
;
_refine_diff_density_max         1.543
_refine_diff_density_min         -1.248
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                9039
_reflns_number_total             14544
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7038248--7038253.cif.'
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_shelx_estimated_absorpt_t_min   0.856
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_shelx_res_checksum              79719