Crystal structure of cyclo-bis{[(benzo-15-crown-5)-sodium] [1,2-dicyanoethene- 1,2-dithiolato-aurate(I)]} 1,2-dichloroethane solvate, {[Na(C~14~H~20~O~5~)] [Au(C~4~N~2~S~2~)~2~]}~2~ · C~2~H~4~Cl~2~
Song, X.-M.; Li, D.-C.; Wei, J.-F.; Dou, J.-M.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 231–233; doi:

data_8101745
_publ_section_title
;
Crystal structure of cyclo-bis{[(benzo-15-crown-5)-sodium] [1,2-dicyanoethene-
1,2-dithiolato-aurate(I)]} 1,2-dichloroethane solvate, {[Na(C~14~H~20~O~5~)]
[Au(C~4~N~2~S~2~)~2~]}~2~ &#x00B7; C~2~H~4~Cl~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              231
_journal_page_last               233
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety
'[Na(b15-cr-5)]~2~[Au(mnt)~2~]~2~ &#x00B7; C~2~H~4~Cl~2~'
_chemical_formula_sum            'C46 H44 Au2 Cl2 N8 Na2 O10 S8'
_chemical_formula_weight         1636.18
_chemical_melting_point          434.1(10)
_chemical_name_systematic
;\
cyclo-bis{[(15-crown-5)sodium][1,2-dicyanoethene-\
1,2-dithiolato-aurate(I)]} 1,2-dichloroethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.856(6)
_cell_angle_beta                 100.449(6)
_cell_angle_gamma                92.350(7)
_cell_formula_units_Z            1
_cell_length_a                   7.612(4)
_cell_length_b                   12.857(6)
_cell_length_c                   16.753(8)
_cell_measurement_reflns_used    3762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.837
_cell_measurement_theta_min      2.784
_cell_volume                     1485.9(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       omega/phi
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7842
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    5.376
_exptl_absorpt_correction_T_max  0.4127
_exptl_absorpt_correction_T_min  0.2954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00381(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                4340
_reflns_number_total             5166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1486.cff
_cod_data_source_block           12671486
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by replacing
 the angle brackets ('<', '>') with braces ('{', '}').

 Antanas Vaitkus,
 2018-10-12

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '160-162 C' was changed to
'434.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        1485.8(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101745