Pseudoacids. II. 2-Acylbenzoic Acid Derivatives
Valente, E. J.; Martin, S. B.; Sullivan, L. D.; Acta Crystallographica Section B 54 (1998) 264–276; doi:10.1107/S0108768197012020

data_2105572
_publ_section_title
;
 Pseudoacids. II. 2-Acylbenzoic Acid Derivatives
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              264
_journal_page_last               276
_journal_paper_doi               10.1107/S0108768197012020
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C8 H5 Cl O2'
_chemical_formula_weight         168.57
_chemical_name_common            'o-formylbenzoyl chloride'
_chemical_name_systematic
;
3-chloro-1(3H)-isobenzofuranone
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.616(5)
_cell_length_b                   8.120(3)
_cell_length_c                   15.640(9)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      54
_cell_measurement_theta_min      30
_cell_volume                     1475.2(12)
_computing_cell_refinement       'P3 (Siemens Analytical Xray Inst. Inc.)'
_computing_data_collection       'P3 (Siemens Analytical Xray Inst. Inc.)'
_computing_data_reduction        'XDISK (Siemens Analytical Xray Inst. Inc.)'
_computing_molecular_graphics    'XP (Siemens Analytical Xray Inst. Inc.)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'scintillation counter'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-normal sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2684
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0.(2)
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.201
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.869
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_hydrogen_treatment    'H atoms fixed, calculated'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_restrained_S_obs      1.139
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_obs          0.0435
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1207
_refine_ls_wR_factor_obs         0.1164
_reflns_number_observed          1204
_reflns_number_total             2153
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr0002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
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/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2105572