#------------------------------------------------------------------------------
#$Date: 2022-09-28 17:08:17 +0200 (Wed 28 de Sep de 2022) $
#$Revision: 278247 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001505
loop_
_publ_author_name
'Fitzgerald, L. J.'
'Gallucci, J. C.'
'Gerkin, R. E.'
_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       ω-2θ
_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 = σF⁻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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs(1) .82874(3) .20586(3) .45298(2)
Cs(2) .42928(3) .37318(4) .71770(3)
O(1) .7816(4) .5579(4) .6463(2)
O(2) 1.0692(3) .5183(4) .6977(2)
O(3) .7825(3) .1655(3) .7158(2)
O(4) 1.0590(4) .1084(4) .6966(2)
O(5) .3852(5) .1797(5) .4361(4)
O(6) .6228(5) .2489(6) 1.1271(4)
O(7) .5529(6) .1091(6) .8760(4)
C(1) .9166(5) .5439(4) .7221(3)
C(2) .9552(4) .1838(4) .7550(3)
C(3) .8441(5) .7219(4) .9072(3)
C(4) .9067(4) .5710(4) .8567(3)
C(5) .9839(4) .4658(4) .9348(2)
C(6) 1.0314(4) .2951(4) .8866(3)
C(7) 1.1251(5) .2118(4) .9637(3)
H(51) .322(8) .093(8) .396(5)
H(52) .338(8) .262(9) .398(6)
H(61) .792(10) .308(10) 1.164(7)
H(62) .617(8) .213(8) 1.044(6)
H(71) .630(7) .096(7) .825(5)
H(73) .496(8) -.014(9) .872(5)
H(1) .787(5) .792(5) .851(4)
H(2) 1.155(7) .075(8) .917(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Cs(1) O(2) 40.24(6) no
O(1) Cs(1) O(2)i 84.05(7) no
O(1) Cs(1) O(3) 61.64(6) no
O(1) Cs(1) O(4) 85.08(6) no
O(1) Cs(1) O(4)ii 169.46(7) no
O(1) Cs(1) O(5) 72.18(8) no
O(2) Cs(1) O(2)i 87.48(7) no
O(2) Cs(1) O(3) 59.82(6) no
O(2) Cs(1) O(4) 56.49(6) no
O(2) Cs(1) O(4)ii 129.24(7) no
O(2) Cs(1) O(5) 110.36(8) no
O(2)i Cs(1) O(3) 144.05(6) no
O(2)i Cs(1) O(4) 132.82(7) no
O(2)i Cs(1) O(4)ii 97.25(7) no
O(2)i Cs(1) O(5) 103.11(9) no
O(3)i Cs(1) O(4) 40.52(6) no
O(3) Cs(1) O(4)ii 114.53(7) no
O(3) Cs(1) O(5) 77.63(9) no
O(4) Cs(1) O(4)ii 86.42(7) no
O(4) Cs(1) O(5) 116.75(9) no
O(4)ii Cs(1) O(5) 117.43(8) no
O(1) Cs(2) O(2)iii 123.55(7) no
O(1) Cs(2) O(3) 60.84(6) no
O(1) Cs(2) O(4)iii 159.88(7) no
O(1) Cs(2) O(5) 75.43(9) no
O(1) Cs(2) O(6)iv 93.08(8) no
O(1) Cs(2) O(7) 105.88(9) no
O(2)iii Cs(2) O(3) 172.50(6) no
O(2)iii Cs(2) Oiii 60.65(7) no
O(2)iii Cs(2) O(5) 98.53(8) no
O(2)iii Cs(2) O(6)iv 53.57(9) no
O(2)iii Cs(2) O(7) 128.24(8) no
O(3) Cs(2) O(4)iii 112.98(6) no
O(3) Cs(2) O(5) 76.29(8) no
O(3) Cs(2) O(6)iv 133.81(9) no
O(3) Cs(2) O(7) 50.31(8) no
O(4)iii Cs(2) O(5) 84.53(9) no
O(4)iii Cs(2) O(6)iv 102.95(8) no
O(4)iii Cs(2) O(7) 78.60(9) no
O(5) Cs(2) O(6)iv 137.01(11) no
O(5) Cs(2) O(7) 108.45(11) no
O(6)iv Cs(2) O(7) 114.53(12) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cs(1) O(1) 3.218(3) no
Cs(1) O(2) 3.278(3) no
Cs(1) O(2)i 3.047(3) no
Cs(1) O(3) 3.131(3) no
Cs(1) O(4) 3.305(3) no
Cs(1) O(4)ii 2.982(3) no
Cs(1) O(5) 3.275(4) no
Cs(2) O(1) 3.081(3) no
Cs(2) O(2) 3.097(3) no
Cs(2) O(3) 3.330(3) no
Cs(2) O(4) 3.073(3) no
Cs(2) O(5) 3.170(4) no
Cs(2) O(6)iv 3.184(4) no
Cs(2) O(7) 3.127(5) no
O(5) H(51) 0.75(6) no
O(5) H(52) 0.92(6) no
O(6) H(61) 1.24(8) no
O(6) H(62) 0.92(6) no
O(6) H(63) 0.89(5) no
O(7) H(71) 0.95(6) no
O(7) H(73) 0.95(6) no
