Crystal structure of 2,6-dichlorobenzaldehyde, C~7~H~4~Cl~2~O
Gawlicka-Chruszcz, A.; Zheng, H.; Hyacinth, M.; Cymborowski, M.; Sabat, M.; Minor, W.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 545–546; doi:

data_8102080
_publ_section_title
;
Crystal structure of 2,6-dichlorobenzaldehyde, C~7~H~4~Cl~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              545
_journal_page_last               546
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C7 H4 Cl2 O'
_chemical_formula_sum            'C7 H4 Cl2 O'
_chemical_formula_weight         175.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                sm
_audit_conform_dict_location     ftp://ftp.iucr.ac.uk/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-09-30
_audit_creation_method
'HKL2000-CIF automatic completion and interactive editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.230(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.837(1)
_cell_length_b                   13.633(4)
_cell_length_c                   13.117(1)
_cell_measurement_reflns_used    1181
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      4.68
_cell_volume                     686.0(3)
_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 et al., 2006),
 ORTEPIII (Burnett & Johnson), 
 ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), HKL-3000SM (Minor et al., 2006)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997), HKL-3000SM (Minor et al., 2006)'
_computing_structure_solution
'SHELXS-97 (Sheldrick, 1997), HKL-3000SM (Minor et al., 2006)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'Rigaku R-AXIS 3S'
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'oscillation camera'
_diffrn_measurement_device_type  'goniostat vertical euler'
_diffrn_measurement_method       '\w scan with \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_ratio -0.03
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_radiation_wavelength_id  1
_diffrn_radiation_wavelength_wt  1.0
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1244
_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        67.0
_diffrn_reflns_theta_max         68.29
_diffrn_reflns_theta_min         4.68
_diffrn_scale_group_code         sg1
_diffrn_source_type              RAPID
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.823
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski et al., 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     blank
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_length       0.2
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystals_number           1
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1221P)^2^+0.0835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                1088
_reflns_number_total             1181
_reflns_observed_criterion       >-3sigma(I)
_reflns_scale_group_code         SG1
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1928.cff
_cod_data_source_block           sm
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102080