7-Chloro-3,6-dimethyl-1<i>H</i>-indene-2-carbaldehyde
Pani, Marcella; Mugnoli, Angelo; Sottofattori, Enzo; Acta Crystallographica Section C 56 (2000) 840–842; doi:10.1107/S010827010000442X

data_2011145
_publ_section_title
;
 7-Chloro-3,6-dimethyl-1<i>H</i>-indene-2-carbaldehyde
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              840
_journal_page_last               842
_journal_paper_doi               10.1107/S010827010000442X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C12 H11 Cl O'
_chemical_formula_sum            'C12 H11 Cl O'
_chemical_formula_weight         206.7
_chemical_melting_point          438
_chemical_name_systematic        7-Chloro-3,6-dimethyl-1H-indene-2-carbaldehyde
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.12(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   7.146(2)
_cell_length_b                   19.751(4)
_cell_length_c                   7.4080(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      17.3
_cell_volume                     1004.5(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADABS (local software)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material
'PARST (Nardelli, 1983, 1995) and PARSTCIF (Nardelli, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .498
_diffrn_measured_fraction_theta_max .498
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w-2\q  scan mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .0041
_diffrn_reflns_av_sigmaI/netI    .0195
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2300
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .341
_exptl_absorpt_correction_T_max  .909
_exptl_absorpt_correction_T_min  .698
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trapezoidal irregular prism'
_exptl_crystal_F_000             432.0
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .28
_refine_diff_density_max         .375
_refine_diff_density_min         -.295
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2289
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          .0407
_refine_ls_R_factor_gt           .0382
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w = 1/[\s^2^(Fo^2^)+(0.0723P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0951
_reflns_number_gt                2140
_reflns_number_total             2289
_reflns_threshold_expression     'Fo > 4 \s(Fo)'
_cod_data_source_file            na1467.cif
_cod_data_source_block           III
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               2011145