Ethyl-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxylic acid amide). tetrabutylammonium
Navakhun, K.; Gale, Phil A.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (2007) 326–; doi:

data_1519833
_publ_section_title
;
 Ethyl-bis-(3,4-dichloro-5-phenylcarbamoyl-1H-pyrrole-2-carboxylic acid
 amide). tetrabutylammonium
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              326
_journal_year                    2007
_chemical_formula_sum            'C58 H90 Cl4 N8 O4'
_chemical_formula_weight         1105.18
_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                79.2250(10)
_cell_angle_beta                 82.9650(10)
_cell_angle_gamma                75.4470(10)
_cell_formula_units_Z            4
_cell_length_a                   11.9582(2)
_cell_length_b                   23.1506(3)
_cell_length_c                   23.5489(4)
_cell_measurement_reflns_used    43544
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     6179.27(17)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowskin & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60524
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.081
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1394
_refine_ls_number_reflns         25507
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1085P)^2^+0.4931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                14788
_reflns_number_total             25507
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            eCrystal-326.cif
_cod_data_source_block           02sot130
_cod_depositor_comments
;
Citation :
Navakhun, K and Gale, Phil A. and Coles, Simon J. and 
Hursthouse, Michael B. (2007) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/326)

More at:
http://ecrystals.chem.soton.ac.uk/326/

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 3392 2015-05-12 13:50:21Z andrius 

2019-07-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C116 H180 Cl8 N16 O8'
_cod_original_formula_weight         2210.36
_cod_original_formula_units_Z            2
_cod_original_cell_volume        6179.28(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519833