2-[2-(Hydroxyethyl)phenoxy]benzoic Acid
Damas, Ana M.; Roleira, Fernanda F.; Pinto, Madalena M. M.; Acta Crystallographica Section C 53 (1997) 1143–1145; doi:10.1107/S0108270197004344

data_2006390
_publ_section_title
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 2-[2-(Hydroxyethyl)phenoxy]benzoic Acid
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1143
_journal_page_last               1145
_journal_paper_doi               10.1107/S0108270197004344
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H14 O4'
_chemical_formula_sum            'C15 H14 O4'
_chemical_formula_weight         258.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                73.30(4)
_cell_angle_beta                 81.43(3)
_cell_angle_gamma                88.83(4)
_cell_formula_units_Z            2
_cell_length_a                   4.832(2)
_cell_length_b                   10.222(6)
_cell_length_c                   13.426(6)
_cell_measurement_reflns_used    1100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      4.8
_cell_volume                     627.9(6)
_computing_cell_refinement       'Stoe IPDS software package'
_computing_data_collection       'Stoe IPDS software package'
_computing_data_reduction        'Stoe IPDS software package'
_computing_molecular_graphics
;
ORTEP (Zsolnai & Pritzkow, 1995) and XPMA (Zsolnai, 1996)
;
_computing_publication_material  'SHELXL93 and ORTEP'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7464
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         5.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  6
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_restrained_S_obs      1.033
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_obs          .0389
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.15P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1235
_refine_ls_wR_factor_obs         .0932
_reflns_number_observed          1988
_reflns_number_total             2789
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1191.cif
_cod_data_source_block           ether
_cod_depositor_comments
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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 'calc w =
1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.15P] 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^)+(0.0363P)^2^+0.15P] 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_original_cell_volume        627.9(5)
_cod_database_code               2006390