Calix[4]arene Piperidinium Salt
Nachtigall, Francine F.; Vencato, Ivo; Lazzarotto, Márcio; Nome, Faruk; Acta Crystallographica Section C 54 (1998) 1007–1010; doi:10.1107/S0108270197019197

data_2007419
_publ_section_title
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 Calix[4]arene Piperidinium Salt
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1007
_journal_page_last               1010
_journal_paper_doi               10.1107/S0108270197019197
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety
;
2(C~28~H~23~O~4~ ^-^.C~5~H~12~N ^+^).3H~2~O.CH~3~CN
;
_chemical_formula_sum            'C68 H79 N3 O11'
_chemical_formula_weight         1114.34
_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                87.58(3)
_cell_angle_beta                 81.48(3)
_cell_angle_gamma                80.65(3)
_cell_formula_units_Z            2
_cell_length_a                   11.159(2)
_cell_length_b                   16.210(3)
_cell_length_c                   16.807(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.43
_cell_measurement_theta_min      9.76
_cell_volume                     2966.2(10)
_computing_cell_refinement
;
SET4 in CAD-4 EXPRESS
;
_computing_data_collection       'CAD-4-EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'MolEN        (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP       (Zsolnai, 1996)'
_computing_publication_material
;
SHELXL97. Computing system: DEC 3000 AXP and
PC/486
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius CAD-4 diffractometer'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10815
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        -1.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.349
_refine_ls_extinction_coef       0.0214(13)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997)
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    H_atoms:_see_text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         10413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0767P)^2^+2.3860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                6695
_reflns_number_total             10413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1004.cif
_cod_data_source_block           structure
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0767P)^2^+2.3860P] 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^)+(0.0767P)^2^+2.3860P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2966.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2007419