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_7125989
_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         'C30 H46 Cl N4 Pd, C F3 O3 S, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C31.5 H47 Cl2 F3 N4 O3 Pd S'
_chemical_formula_weight         796.11
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                78.6427(16)
_cell_angle_beta                 82.2769(15)
_cell_angle_gamma                88.4754(15)
_cell_formula_units_Z            2
_cell_length_a                   8.9948(3)
_cell_length_b                   12.5902(4)
_cell_length_c                   17.7787(6)
_cell_measurement_reflns_used    9146
_cell_measurement_temperature    100
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1956.04(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93723
_diffrn_reflns_theta_full        28.355
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         1.178
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.29
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0354
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         9178
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.0023850
_refine_ls_shift/su_mean         0.0000439
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.11 0.818 0.593 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0615
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0600
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                9320
_reflns_number_total             9731
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0511
_oxford_reflns_number_all        9710
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            d0cc00477d2.cif
_cod_data_source_block           I_CCDC1
_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 -1 '
_cod_original_formula_sum        'C31.50 H47 Cl2 F3 N4 O3 Pd1 S1'
_cod_database_code               7125989