Modification of the Upper Rim of Homooxacalix[3]arenes and Complexation between a Nitrohomooxacalix[3]arene Derivative and n-Hexylamine
Kazunori Tsubaki; Tadamune Otsubo; Tatsuya Morimoto; Hiromi Maruoka; Mika Furukawa; Yashima Momose; Muhong Shang; Kaoru Fuji; Journal of Organic Chemistry 67 (2002) 8151–8156; doi:10.1021/jo026152p

data_4022253
_publ_section_title
;
 Modification of the Upper Rim of Homooxacalix[3]arenes and
 Complexation between a Nitrohomooxacalix[3]arene
 Derivative and n-Hexylamine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8151
_journal_page_last               8156
_journal_paper_doi               10.1021/jo026152p
_journal_volume                  67
_journal_year                    2002
_chemical_formula_moiety         'C34 H43 N O8 '
_chemical_formula_sum            'C34 H43 N O8'
_chemical_formula_weight         593.72
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_date             'Thu Jul  5 09:54:08 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.768(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6035(8)
_cell_length_b                   19.580(3)
_cell_length_c                   17.734(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      39.0
_cell_volume                     3317.8(7)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05304
_diffrn_orient_matrix_UB_12      -0.02769
_diffrn_orient_matrix_UB_13      0.04070
_diffrn_orient_matrix_UB_21      -0.04123
_diffrn_orient_matrix_UB_22      -0.04276
_diffrn_orient_matrix_UB_23      -0.02361
_diffrn_orient_matrix_UB_31      0.08025
_diffrn_orient_matrix_UB_32      -0.00368
_diffrn_orient_matrix_UB_33      -0.03160
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  filter
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.196
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6428
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         68.09
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        -0.04
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1272.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.620
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     448
_refine_ls_number_reflns         3478
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.1217
_refine_ls_shift/esd_max         0.0640
_refine_ls_shift/esd_mean        0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.01000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1727
_reflns_number_observed          3478
_reflns_number_total             4374
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            jo026152p-2_s2.cif
_cod_data_source_block           furukawa01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.01000|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) + 0.01000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C c          '
_cod_original_formula_sum        'C34 H43 N O8 '
_cod_database_code               4022253