Structures of tetrapotassium, tetrarubidium and tetracaesium 1,4,5,8-naphthalenetetracarboxylate hexahydrates
Fitzgerald, L. J.; Gallucci, J. C.; Gerkin, R. E.; Acta Crystallographica Section C 49 (1993) 1287–1294; doi:10.1107/S0108270193000411

data_2001503
_publ_section_title
;
 Structures of tetrapotassium, tetrarubidium and tetracaesium
 1,4,5,8-naphthalenetetracarboxylate hexahydrates
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1287
_journal_page_last               1294
_journal_paper_doi               10.1107/S0108270193000411
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C14 H4 K4 O8,6(H2 O1)'
_chemical_formula_sum            'C14 H16 K4 O14'
_chemical_formula_weight         564.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
; Cromer & Waber (1974) (non-H atoms); Stewart, Davidson
& Simpson (1965)  (H atoms)
;
_cell_angle_alpha                103.16(2)
_cell_angle_beta                 96.74(2)
_cell_angle_gamma                99.41(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1890(10)
_cell_length_b                   7.125(2)
_cell_length_c                   11.034(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     535.9(2)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3347
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        +-4.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_density_meas      1.76
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       7.05E-5(16)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.71
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2422
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = \s~F~^-2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          2422
_reflns_number_total             3118
_reflns_observed_criterion       I>3\s~I~
_cod_data_source_file            st0593.cif
_cod_data_source_block           st0593_structure_1_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = \s~F~^-2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = \s~F~^-2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001503