Two crown-ether-coordinated caesium halogen salts
van Well, Natalija; Klein, Christian; Ritter, Franz; Assmus, Wolf; Krellner, Cornelius; Bolte, Michael; Acta Crystallographica Section C 70 (2014) 455–459; doi:10.1107/S2053229614006809

data_2019526
_publ_section_title
;
 Two crown-ether-coordinated caesium halogen salts
;
_journal_coeditor_code           SK3535
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              455
_journal_page_last               459
_journal_paper_doi               10.1107/S2053229614006809
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cs2 Cl2 (C12 H24 O6) (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C12 H28 Cl2 Cs2 O8, 2(H2 O)'
_chemical_formula_sum            'C12 H32 Cl2 Cs2 O10'
_chemical_formula_weight         673.09
_chemical_name_systematic
'Poly[[diaquadi-\m-chlorido-\m-(1,4,7,10,13,16-hexaoxacyclooctadecane)-dicaesium(I)] dihydrate]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   10.4542(4)
_cell_length_c                   16.0386(5)
_cell_measurement_reflns_used    51072
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.8
_cell_measurement_theta_min      2.5
_cell_volume                     2390.43(16)
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_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
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_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31362
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_diffrn_reflns_theta_max         30.369
_diffrn_reflns_theta_min         2.416
_exptl_absorpt_coefficient_mu    3.313
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(X-AREA; Stoe & Cie, 2001)'
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_exptl_crystal_description       block
_exptl_crystal_F_000             1312
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_refine_diff_density_max         0.664
_refine_diff_density_min         -1.051
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^+6.3049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                1905
_reflns_number_total             1911
_reflns_threshold_expression     I>2\s(I)
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'Adding full bibliography for 2019525--2019526.cif.'
_cod_database_code               2019526
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_shelx_estimated_absorpt_t_min   0.516
_shelx_estimated_absorpt_t_max   0.673
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