Three-dimensional hydrogen-bonded framework in bis(melamin-1-ium) naphthalene-1,5-disulfonate melamine pentahydrate
Jan Janczak; Genivaldo Júlio Perpétuo; Acta Crystallographica Section C 64 (2008) o91–o94; doi:10.1107/S0108270108000462

data_2016432
_publ_section_title
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 Three-dimensional hydrogen-bonded framework in bis(melamin-1-ium)
 naphthalene-1,5-disulfonate melamine pentahydrate
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_journal_coeditor_code           GD3182
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o91
_journal_page_last               o94
_journal_paper_doi               10.1107/S0108270108000462
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'2C3 H7 N6 + , C10 H6 O6 S2 2- , C3 H6 N6 , 5H2 O'
_chemical_formula_moiety
'2C3 H7 N6 + , C10 H6 O6 S2 2- , C3 H6 N6 , 5H2 O'
_chemical_formula_sum            'C19 H36 N18 O11 S2'
_chemical_formula_weight         756.78
_chemical_name_systematic
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bis(melamin-1-ium) naphthalene-1,5-disulfonate melamine pentahydrate
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_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           SHELXL97
_cell_angle_alpha                77.302(11)
_cell_angle_beta                 74.481(12)
_cell_angle_gamma                63.112(11)
_cell_formula_units_Z            2
_cell_length_a                   10.8320(18)
_cell_length_b                   10.9131(19)
_cell_length_c                   16.470(3)
_cell_measurement_reflns_used    1065
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.94
_cell_volume                     1662.0(5)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22496
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '[face-indexed; SHELXTL (Sheldrick, 2008)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      1.51
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.0484
_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^)+(0.021P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                4664
_reflns_number_total             8240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3182.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2016432
_cod_database_fobs_code          2016432