4-(4-<i>n</i>-Heptylbenzoyloxy)benzoic Acid
Blake, A. J.; Fallis, I. A.; Parsons, S.; Schröder, M.; Bruce, D. W.; Acta Crystallographica Section C 52 (1996) 194–197; doi:10.1107/S0108270195009863

data_2004415
_publ_section_title
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 4-(4-<i>n</i>-Heptylbenzoyloxy)benzoic Acid
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              194
_journal_page_last               197
_journal_paper_doi               10.1107/S0108270195009863
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C21 H24 O4'
_chemical_formula_moiety         'C21 H24 O4'
_chemical_formula_sum            'C21 H24 O4'
_chemical_formula_weight         340.40
_chemical_melting_point          425
_chemical_name_systematic
;
 4-(4-n-heptylbenzoyloxy)benzoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.78(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.26(3)
_cell_length_b                   7.500(11)
_cell_length_c                   15.790(14)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      9.5
_cell_volume                     3648(7)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method
;
\w scans with scan width (1.0 + 0.35tan\q)\%
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.1982
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2900
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.422
_refine_ls_hydrogen_treatment
;
The H atoms of the CO~2~H groups could not be located: others were included
in the refinement at calculated positions and were allowed to ride on their
respective C atoms.
;
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     453
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.263
_refine_ls_R_factor_all          0.2666
_refine_ls_R_factor_obs          0.1078
_refine_ls_shift/esd_max         0.102
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.14P)^2^ + 1.06P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.3500
_refine_ls_wR_factor_obs         0.2345
_reflns_number_observed          1055
_reflns_number_total             2900
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1202.cif
_cod_data_source_block           frtuck
_cod_depositor_comments
;
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_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004415
_cod_database_fobs_code          2004415