bis(Tetra-n-butylammonium)N,N'-bis(3,5-dinitrophenyl)-3,4-diphenyl-1H- pyrrolate-2,5-dicarboxamide chloride
Camiolo, S.; Gale, Phil A.; Light, Mark E.; Hursthouse, Michael B.; Crystal Structure Report Archive  (2002) 22–; doi:

data_1519510
_publ_section_title
;
 bis(Tetra-n-butylammonium)N,N'-bis(3,5-dinitrophenyl)-3,4-diphenyl-1H-
 pyrrolate-2,5-dicarboxamide chloride
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              22
_journal_year                    2002
_chemical_formula_sum            'C62 H90 F N9 O10'
_chemical_formula_weight         1140.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.042(5)
_cell_angle_beta                 74.733(5)
_cell_angle_gamma                68.046(5)
_cell_formula_units_Z            2
_cell_length_a                   13.408(5)
_cell_length_b                   15.847(5)
_cell_length_c                   17.023(5)
_cell_measurement_reflns_used    8376
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.02
_cell_volume                     3159.9(18)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.780
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2915
_diffrn_reflns_av_sigmaI/netI    0.7011
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19191
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9950
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0101(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         8690
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      0.797
_refine_ls_R_factor_all          0.4882
_refine_ls_R_factor_gt           0.1467
_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^)+(0.1447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2700
_refine_ls_wR_factor_ref         0.4036
_reflns_number_gt                1664
_reflns_number_total             8690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-22.cif
_cod_data_source_block           02sot043
_cod_depositor_comments
;
Citation :
Camiolo, S. and Gale, Phil A. and Light, Mark E. and 
Hursthouse, Michael B. (2002) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/22)

More at:
http://ecrystals.chem.soton.ac.uk/22/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519510