5-(8,8-Dicyanoheptafulven-3-yl)-2-hydroxy-1,3-xylyl-18-crown-5 potassium salt monohydrate
Shinya Matsumoto; Kaname Yumura; Hiroyuki Otani; Jin Mizuguchi; Acta Crystallographica Section C 55 (1999) 536–538; doi:10.1107/S0108270198014772

data_2008389
_publ_section_title
;
 5-(8,8-Dicyanoheptafulven-3-yl)-2-hydroxy-1,3-xylyl-18-crown-5
 potassium salt monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              536
_journal_page_last               538
_journal_paper_doi               10.1107/S0108270198014772
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[K(C26H27N2O6)].H2O'
_chemical_formula_sum            'C26 H29 K N2 O7'
_chemical_formula_weight         520.62
_chemical_name_systematic
;
5-(8,8-Dicyanoheptafulven-3-yl)-2-hydroxy-1,3-xylyl-18-crown-5 potassium salt
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.410(10)
_cell_angle_beta                 98.17(2)
_cell_angle_gamma                78.080(10)
_cell_formula_units_Z            2
_cell_length_a                   9.245(2)
_cell_length_b                   16.226(2)
_cell_length_c                   8.828(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.6
_cell_volume                     1282.5(4)
_computing_cell_refinement       'Rigaku/AFC7R Diffractometer Control'
_computing_data_collection       'Rigaku/AFC7R Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.086
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4931
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         67.59
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        -11.64
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      1.320
_exptl_crystal_density_method
;
flotation in C~6~H~6~/CCl~4~
;
_exptl_crystal_description       platelet
_exptl_crystal_F_000             548.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       0.016(7)
_refine_ls_extinction_method
;
Zachariasen (1967) type 2 Gaussian isotropic
;
_refine_ls_goodness_of_fit_all   1.230
_refine_ls_goodness_of_fit_obs   1.312
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_obs          0.0556
_refine_ls_shift/esd_max         0.0030
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00068|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0687
_refine_ls_wR_factor_obs         0.0605
_reflns_number_observed          3247
_reflns_number_total             4618
_reflns_observed_criterion       >1.0sigma(I)
_cod_data_source_file            oa1064.cif
_cod_data_source_block           crown
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00068|Fo|^2^]' 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) + 0.00068|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1282.3(4)
_cod_original_formula_sum        'C26 H29 K N2 O7 '
_cod_database_code               2008389