2-(N-Ferrocenylmethylcarbamoyl)-5-(N-phenylcarbamoyl)-3,4-diphenyl pyrrole
Warriner, C. N.; Denuault, G.; Gale, Phil A.; Horton, Peter N.; Coles, Simon J.; Light, Mark E.; Hursthouse, Michael B.; Crystal Structure Report Archive  (2002) 23–; doi:

data_1519486
_publ_section_title
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 2-(N-Ferrocenylmethylcarbamoyl)-5-(N-phenylcarbamoyl)-3,4-diphenyl
 pyrrole
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              23
_journal_year                    2002
_chemical_formula_sum            'C35 H29 Fe N3 O2'
_chemical_formula_weight         579.46
_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                86.856(12)
_cell_angle_beta                 89.616(12)
_cell_angle_gamma                84.448(9)
_cell_formula_units_Z            4
_cell_length_a                   9.3589(7)
_cell_length_b                   16.076(2)
_cell_length_c                   17.627(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2635.6(6)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21862
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         4.62
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         21893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+9.0504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                17568
_reflns_number_total             21893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-23.cif
_cod_data_source_block           02sot050
_cod_depositor_comments
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Citation :
Warriner, C. N. and Denuault, G. and Gale, Phil A. and Horton, Peter N. and 
Coles, Simon J. and Light, Mark E. and Hursthouse, Michael B. (2002) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/23)

More at:
http://ecrystals.chem.soton.ac.uk/23/

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               1519486