N-Cyclopropenio-imidazol-2-ylidene: An N-heterocyclic carbene bearing an N-cationic substituent.
Barthes, Cécile; Duhayon, Carine; Canac, Yves; César, Vincent; Chemical communications (Cambridge, England) 56 (2020) 3305–3308; doi:10.1039/d0cc00477d

data_7125990
_publ_section_title
;
 N-Cyclopropenio-imidazol-2-ylidene: An N-heterocyclic carbene bearing an
 N-cationic substituent.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3305
_journal_page_last               3308
_journal_paper_doi               10.1039/d0cc00477d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C27 H41 Au Cl N4, C F3 O3 S'
_chemical_formula_sum            'C28 H41 Au Cl F3 N4 O3 S'
_chemical_formula_weight         803.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7629(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1363(8)
_cell_length_b                   8.9448(4)
_cell_length_c                   26.1314(13)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     3436.4(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            131524
_diffrn_reflns_theta_full        29.661
_diffrn_reflns_theta_max         29.661
_diffrn_reflns_theta_min         1.426
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.468
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         9128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.0035930
_refine_ls_shift/su_mean         0.0000573
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0228
_refine_ls_wR_factor_gt          0.0212
_refine_ls_wR_factor_ref         0.0199
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                9336
_reflns_number_total             9683
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0168
_oxford_reflns_number_all        9665
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            d0cc00477d2.cif
_cod_data_source_block           I_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7125988--7125990.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C28 H41 Au1 Cl1 F3 N4 O3 S1'
_cod_database_code               7125990