8-Chloro-5-(4-chlorophenyl)-5<i>H</i>-indeno-[1,2-<i>d</i>]pyrimidine
Caruso, Francesco; Rossi, Miriam; Acta Crystallographica Section C 54 (1998) 842–844; doi:10.1107/S0108270198000572

data_2007386
_publ_section_title
;
 8-Chloro-5-(4-chlorophenyl)-5<i>H</i>-indeno-[1,2-<i>d</i>]pyrimidine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              842
_journal_page_last               844
_journal_paper_doi               10.1107/S0108270198000572
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C17 H10 Cl2 N2'
_chemical_formula_moiety         'C17 H10 Cl2 N2'
_chemical_formula_sum            'C17 H10 Cl2 N2'
_chemical_formula_weight         313.19
_chemical_name_systematic
;
 8-Chloro-5-(4-chlorophenyl)-5H-indeno[1,2d]pyrimidine
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.9220(10)
_cell_length_b                   18.963(2)
_cell_length_c                   12.8260(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      55
_cell_measurement_theta_min      35
_cell_volume                     2899.4(5)
_computing_cell_refinement       'Syntex diffractometer software'
_computing_data_collection       'Syntex diffractometer software'
_computing_data_reduction        'Syntex diffractometer software'
_computing_molecular_graphics    'VIEW (Carrell, 1994)'
_computing_publication_material  CAOS
_computing_structure_refinement  'CAOS (Camalli & Spagna, 1994)'
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Syntex
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5981
_diffrn_reflns_reduction_process 'SHELXTL (Siemens package 1994)'
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.962
_exptl_absorpt_correction_T_max  0.371
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   '\y scan (XEMP; Siemens, 1994)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_goodness_of_fit_obs   0.986
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           Block
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3876
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/(0.52883 + 0.00952F~o~ + 0.00037F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.056
_refine_ls_wR_factor_obs         .056
_reflns_number_observed          3876
_reflns_number_total             5650
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            sx1053.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 (42
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 (20 times).

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

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 (42
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 (20 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana

According to symmetry lines spage group was P21 but in the
tags _symmetry_spage_group_* appeared as P21/a.
After checking, it should be obviously P21/a. Symmetry lines
have been added accordingly. miguel.
 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/(0.52883 + 0.00952F~o~ +
0.00037F~o~^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(0.52883 + 0.00952F~o~ + 0.00037F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2007386