<i>catena</i>-Poly[[(2,3-benzo-1,4,7,10,13-pentaoxacyclopentadec-2-ene-κ^5^<i>O</i>)potassium]-μ-(picrato-<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^5^)]
Dong, Wenkui; Yang, Rudong; Yu, Kaibei; Acta Crystallographica Section C 54 (1998) 1416–1418; doi:10.1107/S0108270198003151

data_2007721
_publ_section_title
<i>catena</i>-Poly[[(2,3-benzo-1,4,7,10,13-pentaoxacyclopentadec-2-ene-\k^5^<i>O</i>)potassium]-\m-(picrato-<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^5^)]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1416
_journal_page_last               1418
_journal_paper_doi               10.1107/S0108270198003151
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C20 H22 K N3 O12'
_chemical_formula_iupac          '[K (C6 H2 N3 O7) (C14 H20 O5)]'
_chemical_formula_moiety         '[K(C14 H20 O5)(C6 H2 N3 O7)]'
_chemical_formula_structural     '[C20 H22 K N3 O12]~\\infty~'
_chemical_formula_sum            'C20 H22 K N3 O12'
_chemical_formula_weight         535.51
_chemical_melting_point          451.0(5)
_chemical_name_common            potassium(benzo-15-crown-5)picrate
_chemical_name_systematic
;
[Potassium(2,3-benzo-1,4,7,10,13-pentaoxacyclopenta-dec-2-ene)picrate]
;
_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                90.220(10)
_cell_angle_beta                 91.850(10)
_cell_angle_gamma                105.370(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0740(10)
_cell_length_b                   11.0520(10)
_cell_length_c                   15.086(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.52
_cell_measurement_theta_min      4.95
_cell_volume                     1136.6(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \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  0.010
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4834
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        3.55
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(Koptman & Huber, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.759
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   1.203
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.125
_refine_ls_restrained_S_obs      1.232
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.2863P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.146
_refine_ls_wR_factor_obs         0.139
_reflns_number_observed          3425
_reflns_number_total             4452
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fg1402.cif
_cod_data_source_block           fg1402
_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:

'_chemical_melting_point' value '450.5-451.5' was changed to
'451.0(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '450.5-451.5' was changed to
'451.0(5)' - the average value was taken and precision was
estimated.

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.2863P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.2863P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2007721