A three-dimensional hydrogen-bonded framework in 4,4'-trimethylenedipiperidinium‒2,5-dicarboxybenzene-1,4-dicarboxylate‒water (1/1/1)
Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher; Acta Crystallographica Section C 57 (2001) 92–94; doi:10.1107/S0108270100014013

data_2011714
_publ_section_title
;A three-dimensional hydrogen-bonded framework in
 4,4'-trimethylenedipiperidinium--2,5-dicarboxybenzene-1,4-dicarboxylate--water
 (1/1/1)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              92
_journal_page_last               94
_journal_paper_doi               10.1107/S0108270100014013
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C13 H28 N2 2+ , C10 H4 O8 2- , H2 O'
_chemical_formula_sum            'C23 H34 N2 O9'
_chemical_formula_weight         482.52
_chemical_name_systematic
;
4,4'-Trimethylenedipiperidine--benzene-1,2,4,5-tetracarboxylic acid--water
(1/1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                61.453(2)
_cell_angle_beta                 80.999(3)
_cell_angle_gamma                64.055(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5885(4)
_cell_length_b                   11.5840(6)
_cell_length_c                   11.8301(6)
_cell_measurement_reflns_used    8817
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.81
_cell_volume                     1143.62(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'NRCVAX-96, ORTEP (Johnson, 1976) and  PLATON (Spek, 2000)'
_computing_publication_material
'NRCVAX-96, SHELXL97 and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'NRCVAX-96 (Gabe et al., 1989) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .061
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8817
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .108
_exptl_absorpt_correction_T_max  .983
_exptl_absorpt_correction_T_min  .967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .16
_refine_diff_density_max         .37
_refine_diff_density_min         -.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6632
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          .084
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.3818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .118
_reflns_number_gt                4752
_reflns_number_total             6632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1025.cif
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1143.63(9)
_cod_database_code               2011714
_cod_database_fobs_code          2011714