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_2001505
_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 Cs4 O8,6(H2 O1)'
_chemical_formula_sum            'C14 H16 Cs4 O14'
_chemical_formula_weight         939.91
_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                101.84(3)
_cell_angle_beta                 99.530(10)
_cell_angle_gamma                100.400(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5170(10)
_cell_length_b                   7.637(2)
_cell_length_c                   11.3550(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14.5
_cell_volume                     613.5(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  0.014
_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            3833
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-3.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    5.913
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.54
_exptl_crystal_density_meas      2.54
_exptl_crystal_description       Column
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.22
_refine_diff_density_min         -1.28
_refine_ls_extinction_coef       1.67E-5(3)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.83
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3157
_refine_ls_R_factor_obs          0.029
_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         0.039
_reflns_number_observed          3157
_reflns_number_total             3584
_reflns_observed_criterion       I>3\s~I~
_cod_data_source_file            st0593.cif
_cod_data_source_block           st0593_structure_3_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 
;
_cod_original_cell_volume        613.6(4)
_cod_database_code               2001505