Bis(imino)carbazolate lead(II) fluoride and related halides.
Chapple, Peter M.; Hamdoun, Ghanem; Roisnel, Thierry; Carpentier, Jean-François; Oulyadi, Hassan; Sarazin, Yann; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9021–9025; doi:10.1039/d1dt01615f

data_7707575
_publ_section_title
;
 Bis(imino)carbazolate lead(II) fluoride and related halides.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9021
_journal_page_last               9025
_journal_paper_doi               10.1039/d1dt01615f
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H74 Li N3 O2'
_chemical_formula_sum            'C54 H74 Li N3 O2'
_chemical_formula_weight         804.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-04-26 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.517(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.934(4)
_cell_length_b                   13.3039(13)
_cell_length_c                   25.126(3)
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.4352
_cell_measurement_theta_min      2.3560
_cell_measurement_wavelength     0.710730
_cell_volume                     9729(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      0.0050784
_diffrn_orient_matrix_UB_12      0.0473292
_diffrn_orient_matrix_UB_13      -0.0246228
_diffrn_orient_matrix_UB_21      -0.0405401
_diffrn_orient_matrix_UB_22      0.0094685
_diffrn_orient_matrix_UB_23      -0.0098508
_diffrn_orient_matrix_UB_31      0.0024903
_diffrn_orient_matrix_UB_32      0.0576210
_diffrn_orient_matrix_UB_33      0.0218436
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.1233
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            88746
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.074
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00057(17)
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         22154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1274P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2541
_reflns_number_gt                10579
_reflns_number_total             22154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt01615f2.cif
_cod_data_source_block           Carb-Li_complex
_cod_depositor_comments
'Adding full bibliography for 7707569--7707575.cif.'
_cod_original_cell_volume        9729.3(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707575
_shelx_res_checksum              22173