Anion-templated 2D frameworks from hexahydroxytriphenylene
Morshedi, Mahbod; Willis, Anthony C.; White, Nicholas G.; CrystEngComm 18 (2016) 4281–; doi:10.1039/C6CE00297H

data_7224844
_publ_section_title
;
 Anion-templated 2D frameworks from hexahydroxytriphenylene
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4281
_journal_paper_doi               10.1039/C6CE00297H
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C18 H12 O6, C16 H36 N, C2 H3 O2, C H4 O'
_chemical_formula_sum            'C37 H55 N O9'
_chemical_formula_weight         657.84
_chemical_name_systematic        '[HHTP.TBA.OAc]n'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2016-02-03 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0656(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0411(2)
_cell_length_b                   16.2078(3)
_cell_length_c                   16.6185(2)
_cell_measurement_reflns_used    19966
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.55
_cell_measurement_theta_min      3.79
_cell_volume                     3512.61(9)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67938
_diffrn_reflns_theta_full        71.430
_diffrn_reflns_theta_max         72.887
_diffrn_reflns_theta_min         3.810
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424.000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.0003288
_refine_ls_shift/su_mean         0.0000293
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.280E+04 0.472E+04 0.287E+04 0.116E+04 247. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2184
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2184
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5092
_reflns_number_total             6945
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.85
_oxford_diffrn_Wilson_scale      0.13
_oxford_refine_ls_r_factor_ref   0.0817
_oxford_refine_ls_scale          2.95(5)
_oxford_reflns_number_all        5658
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c6ce00297h2.cif
_cod_data_source_block           OAc
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224841--7224846.cif.
;
_cod_original_cell_volume        3512.61(5)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C37 H55 N1 O9'
_cod_database_code               7224844