Bis[(18-crown-6-κ^6^<i>O</i>)sodium] (18-crown-6-1κ^6^<i>O</i>)-μ-thiocyanato-1:2κ^2^<i>S</i>:<i>N</i>-pentathiocyanato-2κ^5^<i>N</i>-indate(III)sodium 1,2-dichloroethane sesquisolvate
Kong, Lingqian; Acta Crystallographica Section E 65 (2009) m1312–; doi:10.1107/S1600536809039282

data_2223720
_publ_section_title
;Bis[(18-crown-6-\k^6^<i>O</i>)sodium]
 (18-crown-6-1\k^6^<i>O</i>)-\m-thiocyanato-1:2\k^2^<i>S</i>:<i>N</i>-pentathiocyanato-2\k^5^<i>N</i>-indate(III)sodium
 1,2-dichloroethane sesquisolvate
;
_journal_coeditor_code           DS2003
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1312
_journal_paper_doi               10.1107/S1600536809039282
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Na (C12 H24 O6)]2 [In Na (N C S)6 (C12 H24 O6)], 1.5C2 H4 Cl2'
_chemical_formula_moiety
'2(C12 H24 Na1 O6 +), C18 H24 In N6 Na1 O6 S6 2-, 1.5(C2 H4 Cl2)'
_chemical_formula_sum            'C45 H78 Cl3 In N6 Na3 O18 S6'
_chemical_formula_weight         1473.63
_chemical_name_systematic
;
Bis[(18-crown-6-\k^6^<i>O</i>)sodium]
(18-crown-6-1\k^6^<i>O</i>)-\m-thiocyanato-
1:2\k^2^<i>S</i>:<i>N</i>-pentathiocyanato-2\k^5^<i>N</i>-
indate(III)sodium(I) 1,2-dichloroethane sesquisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.541(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7304(15)
_cell_length_b                   22.144(2)
_cell_length_c                   23.469(3)
_cell_measurement_reflns_used    6947
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.341
_cell_measurement_theta_min      2.273
_cell_volume                     7135.3(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37284
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3052
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12551
_refine_ls_number_restraints     1314
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.098P)^2^+21.6303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2355
_reflns_number_gt                6533
_reflns_number_total             12551
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2003.cif
_cod_data_source_block           I
_cod_original_cell_volume        7135.3(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223720
_cod_database_fobs_code          2223720