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

data_7224841
_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_absolute_configuration ad
_chemical_compound_source        synthesized
_chemical_formula_moiety         '2(C18 H12 O6), 2(C16 H36 N), 2Cl'
_chemical_formula_sum            'C68 H96 Cl2 N2 O12'
_chemical_formula_weight         1204.42
_chemical_name_systematic        '[HHTP.TBA.Cl]n'
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                 90.2091(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.18176(15)
_cell_length_b                   15.2528(2)
_cell_length_c                   19.3375(3)
_cell_measurement_reflns_used    21758
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.1870
_cell_measurement_theta_min      2.8750
_cell_volume                     3298.05(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42683
_diffrn_reflns_theta_full        72.388
_diffrn_reflns_theta_max         72.388
_diffrn_reflns_theta_min         2.897
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details 'Flack (1983), 4484 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9297
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         10972
_refine_ls_number_restraints     501
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.0088541
_refine_ls_shift/su_mean         0.0003745
_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: 
 407. 684. 424. 180. 43.2 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1067
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1067
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -22
_reflns_number_gt                10612
_reflns_number_total             11012
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.89
_oxford_diffrn_Wilson_scale      0.34
_oxford_refine_ls_r_factor_ref   0.0416
_oxford_refine_ls_scale          1.758(7)
_oxford_reflns_number_all        10972
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c6ce00297h2.cif
_cod_data_source_block           TBACl
_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.
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_cod_original_cell_volume        3298.05(4)
_cod_original_sg_symbol_H-M      'P 1 c 1 '
_cod_database_code               7224841