Bis(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-pentaoxabenzo[<i>b</i>]cyclopentadecene-<i>O</i>^1^,<i>O</i>^4^,<i>O</i>^7^,<i>O</i>^10^,<i>O</i>^13^)sodium(1+) 1,1,7,7-Tetracyano-3,5-dithiahepta-1,6-diene-2,6-dithiolate(2 ‒) (2/1)
Long, De-Liang; Jin, Qun-Hua; Xin, Xin-Quan; Yu, Kai-bei; Acta Crystallographica Section C 53 (1997) 554–556; doi:10.1107/S010827019601517X

data_2006126
_publ_section_title
;Bis(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-pentaoxabenzo[<i>b</i>]cyclopentadecene-<i>O</i>^1^,<i>O</i>^4^,<i>O</i>^7^,<i>O</i>^10^,<i>O</i>^13^)sodium(1+)
 1,1,7,7-Tetracyano-3,5-dithiahepta-1,6-diene-2,6-dithiolate(2 --) (2/1)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              554
_journal_page_last               556
_journal_paper_doi               10.1107/S010827019601517X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Na(C14 H20 O5)2]2 1+.(C9 H2 N4 S4) 2-'
_chemical_formula_moiety         'C65 H82 N4 Na2 O20 S4'
_chemical_formula_sum            'C65 H82 N4 Na2 O20 S4'
_chemical_formula_weight         1413.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.310(10)
_cell_angle_beta                 96.2700(10)
_cell_angle_gamma                106.170(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7920(10)
_cell_length_b                   15.7990(10)
_cell_length_c                   20.925(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      17.84
_cell_measurement_theta_min      3.29
_cell_volume                     3540.3(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994a)'
_computing_data_reduction        'SHELXTL (Siemens, 1994b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      289(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10262
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.954
_refine_ls_goodness_of_fit_obs   1.193
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         9711
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.976
_refine_ls_restrained_S_obs      1.225
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_obs          .0521
_refine_ls_shift/esd_max         -0.090
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0850P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1494
_refine_ls_wR_factor_obs         .1368
_reflns_number_observed          5567
_reflns_number_total             9711
_reflns_observed_criterion       'F^2^ > 2\s(F^2^)'
_cod_data_source_file            kh1122.cif
_cod_data_source_block           xin
_cod_original_cell_volume        3540.3(5)
_cod_database_code               2006126