Cocrystals of 1,3,5-Cyclohexanetricarboxylic Acid with 4,4‘-Bipyridine Homologues: Acid···Pyridine Hydrogen Bonding in Neutral and Ionic Complexes
Bhogala, Balakrishna R.; Nangia, Ashwini; Crystal Growth & Design 3 (2003) 547–; doi:10.1021/cg034047i

data_4505718
_publ_section_title
;
 Cocrystals of 1,3,5-Cyclohexanetricarboxylic Acid with
 4,4&#x2018;-Bipyridine Homologues:&#x2009;
 Acid&#x00B7;&#x00B7;&#x00B7;Pyridine Hydrogen Bonding in Neutral and
 Ionic Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              547
_journal_paper_doi               10.1021/cg034047i
_journal_volume                  3
_journal_year                    2003
_chemical_formula_moiety         (C9H12O6)(C20H20N2)
_chemical_formula_sum            'C29 H32 N2 O6'
_chemical_formula_weight         504.57
_chemical_melting_point          483
_chemical_name_systematic
; 
 cis,cis-1,3,5-cyclohexanetricarboxylic 
acid - 1,4-bis(2-(4-pyridyl)ethyl)benzene 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2623(6)
_cell_length_b                   8.2625(7)
_cell_length_c                   37.064(3)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.196
_cell_measurement_theta_min      2.525
_cell_volume                     2530.3(3)
_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    'ORTEPII (Johnson 1976), PLATON (Spek1992)'
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f 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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            19864
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2000), SADABS v2.01, Bruker AXS Inc., Madison, WI, USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1072
_exptl_crystal_preparation       'Ethanol - Benzene (1:1)'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.7853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                5796
_reflns_number_total             6445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034047isi20030514_075720.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_original_sg_symbol_H-M      'P 212121'
_cod_database_code               4505718