Synthesis and analysis of hydroxyl substituted triptycene adducts: the competitive recognition between the hydroxyl substituted triptycenes with 4, 4′-bipyridine and solvent molecules
Zhang, Chun; Chen, Chuan-Feng; CrystEngComm 12 (2010) 3255–; doi:10.1039/c002943b

data_7238249
_publ_section_title
;
 Synthesis and analysis of hydroxyl substituted triptycene adducts: the
 competitive recognition between the hydroxyl substituted triptycenes with
 4, 4&#x2032;-bipyridine and solvent molecules
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3255
_journal_paper_doi               10.1039/c002943b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C31.5 H25 N2 O3.5'
_chemical_formula_weight         487.54
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_space_group_name_Hall           '-C 2yc'
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_symmetry_cell_setting           monoclinic
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 92.085(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   8.005(4)
_cell_length_c                   29.006(14)
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_cell_measurement_theta_min      2.37
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.783296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1021P)^2^+0.2777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                2703
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002943b.txt
_cod_data_source_block           60518d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5076(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C31.50 H25 N2 O3.50'
_cod_database_code               7238249