1-Trityl-4-nitroimidazole
Skrzypczak-Jankun, E.; Kurumbail, R. G.; Acta Crystallographica Section C 52 (1996) 189–191; doi:10.1107/S0108270195010183

data_2004439
_publ_section_title
;
 1-Trityl-4-nitroimidazole
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              189
_journal_page_last               191
_journal_paper_doi               10.1107/S0108270195010183
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'Ph~3~ -C-[N1-CH~2~N3-CH~2~-CH~2~-]NO~2~'
_chemical_formula_sum            'C22 H17 N3 O2'
_chemical_formula_weight         355.40
_chemical_name_systematic        1-trityl-4-nitroimidazole
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00(1)
_cell_angle_beta                 96.11(1)
_cell_angle_gamma                90.00(1)
_cell_formula_units_Z            4.00
_cell_length_a                   9.830(2)
_cell_length_b                   9.239(2)
_cell_length_c                   19.654(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1774.8(6)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF in MolEN (Fair, 1990)'
_computing_structure_refinement  'LSFM MolEN (Fair, 1990)'
_computing_structure_solution    'MULTAN (direct methods) (Main et al., 1980)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3942
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        -1.55
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.1677
_refine_diff_density_min         -0.1024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.800
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2595
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          2595
_reflns_number_total             3720
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            sz1038.cif
_cod_data_source_block           9208slama
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0016Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1775.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004439