The rubidium salt of an ω-hydroxycarboxylic acid with six ethereal O atoms
Kasuga, N. C.; Kanda, Ryu-suke; Yamaguchi, Kazuo; Shiro, Motoo; Acta Crystallographica Section E 57 (2001) m410–m412; doi:10.1107/S1600536801014076

data_2200510
_publ_section_title
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 The rubidium salt of an \w-hydroxycarboxylic acid with six ethereal O
 atoms
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m410
_journal_page_last               m412
_journal_paper_doi               10.1107/S1600536801014076
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Rb (C32 H33 O10)], H2 O'
_chemical_formula_moiety         'C32 H33 O10 Rb, H2 O'
_chemical_formula_sum            'C32 H35 O11 Rb'
_chemical_formula_weight         681.07
_chemical_name_systematic
;
2-[[2-[2-[2-[2-[2-(2-Hydroxyethoxy)phenoxy]ethoxy]phenoxy]ethoxy]
phenoxy]methyl]benzoato-aquarubidium monohydrate
;
_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-97
_cell_angle_alpha                85.524(11)
_cell_angle_beta                 71.679(11)
_cell_angle_gamma                89.852(14)
_cell_formula_units_Z            2
_cell_length_a                   10.0948(10)
_cell_length_b                   11.2408(10)
_cell_length_c                   14.055(3)
_cell_measurement_reflns_used    1053
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      2.3
_cell_volume                     1509.0(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Molecular Structure Corporation and Rigaku, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999) '
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotor
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .054
_diffrn_reflns_av_sigmaI/netI    .1135
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12683
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  .919
_exptl_absorpt_correction_T_min  .616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995) '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             704
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .525
_refine_diff_density_min         -.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      .936
_refine_ls_R_factor_all          .0740
_refine_ls_R_factor_gt           .0397
_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^)+(0.0549P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1148
_reflns_number_gt                4520
_reflns_number_total             6684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6061.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2200510