Supramolecular Assemblies of Multifunctional Diimidazole and Dicarboxylic Acids via Various Hydrogen Bonds and X···π (X = π, CH) Interactions
Wang, Wen-Hai; Xi, Pei-Hua; Su, Xiao-Yu; Lan, Jing-Bo; Mao, Zhi-Hua; You, Jing-Song; Xie, Ru-Gang; Crystal Growth & Design 7 (2007) 741–; doi:10.1021/cg060764b

data_4504079
_publ_section_title
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 Supramolecular Assemblies of Multifunctional Diimidazole and Dicarboxylic
 Acids via Various Hydrogen Bonds and X&#x00B7;&#x00B7;&#x00B7;\p (X = \p,
 CH) Interactions
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_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              741
_journal_paper_doi               10.1021/cg060764b
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C23 H22 N4 O5'
_chemical_formula_weight         434.45
_chemical_name_systematic
; 
 2,6-bis[(imidazol-1-yl)methyl]-4-methylphenol-isophthalic acid 
;
_space_group_IT_number           2
_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                107.28(4)
_cell_angle_beta                 95.95(5)
_cell_angle_gamma                90.14(4)
_cell_formula_units_Z            2
_cell_length_a                   7.319(4)
_cell_length_b                   11.978(5)
_cell_length_c                   12.368(8)
_cell_measurement_temperature    292(2)
_cell_volume                     1029.1(10)
_computing_cell_refinement       DIFRAC
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'MERCURY1.2 (Bruno et al., 2002)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       Omega/2-Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3619
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        1.029
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+0.1061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2150
_reflns_number_gt                2273
_reflns_number_total             3598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060764bsi20061029_121505.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+0.1061P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1319P)^2^+0.1061P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4504079