1-{[4-(4-Chlorophenyl)-1<i>H</i>-pyrrol-3-yl](2,4-dichlorophenyl)methyl}-1<i>H</i>-imidazole (RDS 416)
Camalli, Mercedes; Pifferi, Augusto; Costi, Roberta; Di Santo, Roberto; Massa, Silvio; Artico, Marino; Acta Crystallographica Section E 57 (2001) o96–o98; doi:10.1107/S1600536800020699

data_2200037
_publ_section_title
;1-{[4-(4-Chlorophenyl)-1<i>H</i>-pyrrol-3-yl](2,4-dichlorophenyl)methyl}-1<i>H</i>-imidazole
 (RDS 416)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o96
_journal_page_last               o98
_journal_paper_doi               10.1107/S1600536800020699
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C20 H14 Cl3 N3'
_chemical_formula_weight         402.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 105.080(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   6.8870(10)
_cell_length_b                   18.847(3)
_cell_length_c                   14.947(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      4.3
_cell_volume                     1873.3(6)
_computing_cell_refinement       R3m/V
_computing_data_collection       'R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    CAOS
_computing_publication_material  CAOS
_computing_structure_refinement  'CAOS (Camalli & Spagna, 1994)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P3 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17474
_diffrn_reflns_theta_max         45.1
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .50
_exptl_absorpt_correction_T_max  .93
_exptl_absorpt_correction_T_min  .82
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .15
_refine_diff_density_max         .42
_refine_diff_density_min         -.35
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .90
_refine_ls_goodness_of_fit_ref   .90
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2474
_refine_ls_R_factor_all          .041
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '     w=1/(0.0009+0.0108F+0.0032F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .056
_refine_ls_wR_factor_ref         .056
_reflns_number_gt                2474
_reflns_number_total             15414
_reflns_threshold_expression     F>6\s(F)
_cod_data_source_file            cf6026.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'uani' changed to 'Uani'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_matrix_type' value ' Full ' changed to 'full' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed
to 'Uani' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to
'Uiso' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1873.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200037