Head-to-tail polymeric columnar structure of calix[4]arene possessing catechol arms in the solid state
Sekiya, Ryo; Yamasaki, Yutaro; Katayama, Susumu; Shio, Hidemi; Haino, Takeharu; CrystEngComm 15 (2013) 8404–; doi:10.1039/c3ce41660g

data_7211255
_publ_section_title
;
 Head-to-tail polymeric columnar structure of calix[4]arene possessing
 catechol arms in the solid state
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8404
_journal_paper_doi               10.1039/c3ce41660g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C54 H58 N2 O10, 4(C H4 O)'
_chemical_formula_sum            'C58 H74 N2 O14'
_chemical_formula_weight         1023.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_date             2013-08-16T15:15:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.4782(19)
_cell_length_b                   9.1734(5)
_cell_length_c                   17.5749(10)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.30
_cell_volume                     5397.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30513
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.083
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+3.4841P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                5673
_reflns_number_total             6870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce41660g.txt
_cod_data_source_block           1MeOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7211255