Crystal structure of tetrakis(melaminium) 1,2,4,5-benzenetetracarboxylate octahydrate, (C~3~H~7~N~6~)~4~[C~6~H~2~(COO)~4~] · 8H~2~O
Du, Z.-X.; Han, M.-L.; Feng, X.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 313–315; doi:

data_8101994
_publ_section_title
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Crystal structure of tetrakis(melaminium) 1,2,4,5-benzenetetracarboxylate 
octahydrate, (C~3~H~7~N~6~)~4~[C~6~H~2~(COO)~4~] &#x00B7; 8H~2~O
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              313
_journal_page_last               315
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '(C3H7N6)4[C6H2(COO)4] &#x00B7; 8H2O'
_chemical_formula_sum            'C22 H46 N24 O16'
_chemical_formula_weight         902.82
_chemical_name_systematic
' tetrakis(melaminium) 1,2,4,5-benzenetetracarboxylate octahydrate'
_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                105.8790(10)
_cell_angle_beta                 91.6080(10)
_cell_angle_gamma                96.2540(10)
_cell_formula_units_Z            1
_cell_length_a                   7.0706(6)
_cell_length_b                   9.7952(8)
_cell_length_c                   14.7895(12)
_cell_measurement_reflns_used    4774
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     977.55(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9056
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0800P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                3932
_reflns_number_total             4691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1807.cff
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:
'_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_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101994