A novel Pt^II^‒dibenzo-18-crown-6 (DB18C6) complex
Li, Xue; Dou, Jian-Min; Liu, Ying; Zhu, Lan-Ying; Zheng, Pei-Ju; Acta Crystallographica Section C 56 (2000) 1185–1187; doi:10.1107/S010827010000929X

data_2011429
_publ_section_title
;
 A novel Pt^II^--dibenzo-18-crown-6 (DB18C6) complex
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1185
_journal_page_last               1187
_journal_paper_doi               10.1107/S010827010000929X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[K (C20 H24 O6)]2 [Pt (S C N)4]'
_chemical_formula_moiety         '2C22 H24 K1 N2 O6 1+, C4 N4 Pt S4 2-'
_chemical_formula_sum            'C44 H48 K2 N4 O12 Pt S4'
_chemical_formula_weight         1226.40
_chemical_name_common            '[K(DB18C6)]~2~[Pt(SCN)~4~]'
_chemical_name_systematic
;
[2,5,8,15,18,21-hexaoxatricyclo[20.4.0.1^9,14^]hexacosa-
1(22)9(14),10,12,23,25-hexadiene-\k^6^O]potassium(I)
tetrakis(thiocyanato-S)platinum(II)
;
_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                106.21(2)
_cell_angle_beta                 82.77(3)
_cell_angle_gamma                99.72(3)
_cell_formula_units_Z            1
_cell_length_a                   8.553(5)
_cell_length_b                   13.127(3)
_cell_length_c                   11.819(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.39
_cell_measurement_theta_min      11.08
_cell_volume                     1251.6(9)
_computing_cell_refinement       'CAD-4 Manual'
_computing_data_collection       'CAD-4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .014
_diffrn_reflns_av_sigmaI/netI    .0283
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4702
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.199
_exptl_absorpt_correction_T_max  .449
_exptl_absorpt_correction_T_min  .400
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         1.172
_refine_diff_density_min         -.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .906
_refine_ls_R_factor_all          .034
_refine_ls_R_factor_gt           .025
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.5854P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .075
_reflns_number_gt                4124
_reflns_number_total             4487
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1101.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 

2017-05-06
Fixed wrong formula (asymetric unit contents were indicated instead).
               miguel
;
_cod_original_cell_volume        1251.6(8)
_cod_original_formula_sum        'C22 H24 K N2 O6 Pt0.50 S2'
_cod_database_code               2011429