Serial synthesis of oxa[3.n]cyclophanes and homooxacalix[n]arenes via reductive coupling of arenedialdehydes, and their X-ray structures
Komatsu, Naoki; Chishiro, Takefumi; Journal of the Chemical Society, Perkin Transactions 1  (2001) 1532–1537; doi:10.1039/b102031p

data_7204135
_publ_section_title
;
 Serial synthesis of oxa[3.n]cyclophanes and homooxacalix[n]arenes via
 reductive coupling of arenedialdehydes, and their X-ray structures
;
_journal_coden_ASTM              JCSPCE
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1532
_journal_page_last               1537
_journal_paper_doi               10.1039/b102031p
_journal_year                    2001
_chemical_formula_moiety         'C36 H40 O6 '
_chemical_formula_sum            'C36 H40 O6'
_chemical_formula_weight         568.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed May 14 09:13:11 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 113.246(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3011(9)
_cell_length_b                   7.608(1)
_cell_length_c                   15.421(1)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      20.6
_cell_volume                     1541.6(3)
_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      298.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00911
_diffrn_orient_matrix_UB_12      0.02013
_diffrn_orient_matrix_UB_13      -0.06694
_diffrn_orient_matrix_UB_21      -0.07439
_diffrn_orient_matrix_UB_22      0.02036
_diffrn_orient_matrix_UB_23      -0.01793
_diffrn_orient_matrix_UB_31      0.01324
_diffrn_orient_matrix_UB_32      0.12828
_diffrn_orient_matrix_UB_33      0.01335
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  1.42
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2612
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        -5.16
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             608.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       0.02(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.758
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1532
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0610
_refine_ls_shift/esd_max         0.0040
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00314|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1100
_reflns_number_observed          1532
_reflns_number_total             2502
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b102031p.txt
_cod_data_source_block           calixparacyclophane(2:2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[&#x00A5;s^2^(Fo) +
0.00314|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/[&#x00A5;s^2^(Fo) + 0.00314|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1541.7(2)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C36 H40 O6 '
_cod_database_code               7204135