Crystalline Self-Assembly of a Bowl-Like Cyclotriguaiacylene Derivative with Alcohol/Phenols by Hydrogen Bonding and C−H···π Interactions: The Self-Inclusion Extended Organic Frameworks
Shi, Yan-Yan; Sun, Junliang; Huang, Zhi-Tang; Zheng, Qi-Yu; Crystal Growth & Design 10 (2010) 314–; doi:10.1021/cg900905h

data_4502277
_publ_section_title
;
 Crystalline Self-Assembly of a Bowl-Like Cyclotriguaiacylene Derivative
 with Alcohol/Phenols by Hydrogen Bonding and
 C&#x2212;H&#x00B7;&#x00B7;&#x00B7;\p Interactions: The Self-Inclusion
 Extended Organic Frameworks
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              314
_journal_paper_doi               10.1021/cg900905h
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C45 H60 N6 O9'
_chemical_formula_weight         828.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.08(3)
_cell_angle_beta                 76.63(3)
_cell_angle_gamma                80.09(3)
_cell_formula_units_Z            2
_cell_length_a                   12.120(2)
_cell_length_b                   12.459(3)
_cell_length_c                   15.197(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2183.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0741
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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^)+(0.0854P)^2^+1.3751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                6867
_reflns_number_total             8113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900905h_si_002.cif
_cod_data_source_block           CTV-im
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2183.2(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502277