2,4-Dichlorobenzaldehyde
Cabello, Ricardo; Chruszcz, Maksymilian; Minor, Wladek; Acta Crystallographica Section E 66 (2010) o243–; doi:10.1107/S160053680905435X

data_2224625
_publ_section_title
;
 2,4-Dichlorobenzaldehyde
;
_journal_coeditor_code           GK2246
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o243
_journal_paper_doi               10.1107/S160053680905435X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H4 Cl2 O'
_chemical_formula_moiety         'C7 H4 Cl2 O'
_chemical_formula_sum            'C7 H4 Cl2 O'
_chemical_formula_weight         175.014
_chemical_name_common            2,4-dichlorobenzaldehyde
_chemical_name_systematic
;
2,4-Dichlorobenzaldehyde
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                sm
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method
'HKL2000-CIF automatic completion and interactive editing'
_cell_angle_alpha                90.000
_cell_angle_beta                 113.797(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.1000(10)
_cell_length_b                   3.7720(10)
_cell_length_c                   15.3320(10)
_cell_measurement_reflns_used    31891
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      37.8
_cell_measurement_theta_min      1.0
_cell_volume                     693.2(2)
_computing_cell_refinement       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
HKL-3000SM (Minor <i>et al.</i>, 2006),
ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 (Farrugia, 1997),
Mercury (Macrae <i>et al.</i>, 2006) and
POV-RAY (The POV-RAY Team, 2004)
;
_computing_publication_material  HKL-3000SM
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and
HKL-3000SM (Minor <i>et al.</i>, 2006)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and
HKL-3000SM (Minor <i>et al.</i>, 2006)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6924
_diffrn_reflns_reduction_process
;
 data merged using denzo and scalepack by evaluating a new profile for each
 reflection based on spots lying within a pre-specified radius
;
_diffrn_reflns_theta_full        37.86
_diffrn_reflns_theta_max         37.783
_diffrn_reflns_theta_min         1.0180
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.0197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                3221
_reflns_number_observed          31891
_reflns_number_total             3737
_reflns_observed_criterion       I>-3sigma(I)
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2246.cif
_cod_data_source_block           I
_cod_original_cell_volume        693.2(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224625
_cod_database_fobs_code          2224625