Four-Fold Inclined Interpenetrated and Three-Fold Parallel Interpenetrated Hydrogen Bond Networks in 1,3,5-Cyclohexanetricarboxylic Acid Hydrate and Its Molecular Complex with 4,4‘-Bipyridine
Bhogala, Balakrishna R.; Vishweshwar, Peddy; Nangia, Ashwini; Crystal Growth & Design 2 (2002) 325–; doi:10.1021/cg025537y

data_4505822
_publ_section_title
;
 Four-Fold Inclined Interpenetrated and Three-Fold Parallel
 Interpenetrated Hydrogen Bond Networks in 1,3,5-Cyclohexanetricarboxylic
 Acid Hydrate and Its Molecular Complex with 4,4&#x2018;-Bipyridine
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              325
_journal_paper_doi               10.1021/cg025537y
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C48 H50 N6 O13'
_chemical_formula_weight         918.94
_chemical_melting_point          479
_chemical_name_common
;
2:3 complex of 1,3,5-cyclohexane tricarboxylic acid and 
4,4'-bypyridine mono hydrate
;
_chemical_name_systematic
;
2:3 complex of 1,3,5-cyclohexane tricarboxylic acid and 
4,4'-bypyridine mono hydrate
;
_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                113.2930(10)
_cell_angle_beta                 102.5530(10)
_cell_angle_gamma                93.8520(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5609(4)
_cell_length_b                   14.2226(6)
_cell_length_c                   16.9229(7)
_cell_measurement_reflns_used    10662
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.36
_cell_volume                     2245.41(16)
_computing_cell_refinement       'Bruker SMART v5.059 (Bruker, 1999)'
_computing_data_collection       'Bruker SMART v5.059 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT v6.02A (Bruker, 2000)'
_computing_molecular_graphics    'PLUTON (Spek, 1992)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'phi and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18003
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        'less than 1'
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2000), SADABS v2.01, Bruker AXS Inc., Madison, WI, USA'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathes
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         10662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.4772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                7970
_reflns_number_total             10662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025537y_s2.cif
_cod_data_source_block           chtaby
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '479K' was changed to '479' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505822