Sodium hydrogen bis(phenoxyacetate)
Evans, James; Kapitan, Anoop; Rosair, Georgina; Roberts, Kevin J; White, Graeme; Acta Crystallographica Section C 57 (2001) 250–251; doi:10.1107/S0108270100018175

data_2011806
_publ_section_title
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 Sodium hydrogen bis(phenoxyacetate)
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              250
_journal_page_last               251
_journal_paper_doi               10.1107/S0108270100018175
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Na(C8 H7 O3 )2 H]'
_chemical_formula_moiety         'C16 H15 Na O6'
_chemical_formula_sum            'C16 H15 Na O6'
_chemical_formula_weight         326.27
_chemical_name_systematic
;
Sodium hydrogenbis(phenoxyacetate)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.484(3)
_cell_length_b                   9.4624(8)
_cell_length_c                   7.3293(7)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      17.49
_cell_measurement_theta_min      1.90
_cell_volume                     1490.0(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0358
_diffrn_reflns_av_sigmaI/netI    .0498
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1814
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .135
_exptl_absorpt_correction_T_max  .992
_exptl_absorpt_correction_T_min  .966
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .06
_refine_diff_density_max         .166
_refine_diff_density_min         -.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .959
_refine_ls_R_factor_all          .0580
_refine_ls_R_factor_gt           .0389
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.2133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1088
_reflns_number_gt                1020
_reflns_number_total             1312
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1129.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_database_code               2011806
_cod_database_fobs_code          2011806