Nitrenium ions as ligands for transition metals.
Tulchinsky, Yuri; Iron, Mark A.; Botoshansky, Mark; Gandelman, Mark; Nature chemistry 3 (2011) 525–531; doi:10.1038/nchem.1068

data_1507950
_publ_section_title
;
 Nitrenium ions as ligands for transition metals.
;
_journal_issue                   7
_journal_name_full               'Nature chemistry'
_journal_page_first              525
_journal_page_last               531
_journal_paper_doi               10.1038/nchem.1068
_journal_volume                  3
_journal_year                    2011
_chemical_formula_sum            'C36 H32 Cl4 F6 N3 O P3 Rh'
_chemical_formula_weight         974.27
_chemical_name_common            'Gandelman-93 (Yuri)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   18.710(4)
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_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      1.83
_cell_volume                     4019.4(16)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'TEXSAN  (MSC, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0600
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25044
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.146
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_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.826
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_refine_ls_number_reflns         7274
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.7594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                4881
_reflns_number_total             7274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1068-s4.cif
_cod_data_source_block           Gandelman-93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1507950