Melaminium phthalate
Janczak, Jan; Perpétuo, Genivaldo Julio; Acta Crystallographica Section C 57 (2001) 123–125; doi:10.1107/S0108270100016607

data_2011730
_publ_section_title
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 Melaminium phthalate
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              123
_journal_page_last               125
_journal_paper_doi               10.1107/S0108270100016607
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C3 H7 N6 + , C8 H5 O4 -'
_chemical_formula_sum            'C11 H12 N6 O4'
_chemical_formula_weight         292.27
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.622(7)
_cell_length_b                   10.562(2)
_cell_length_c                   7.0670(10)
_cell_measurement_reflns_used    2558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2509.6(8)
_computing_cell_refinement       'KUMA KM-4 CCD software'
_computing_data_collection       'KUMA KM-4 CCD software (KUMA, 1998)'
_computing_data_reduction        'KUMA KM-4 CCD software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full .954
_diffrn_measured_fraction_theta_max .954
_diffrn_measurement_device_type
;
KUMA KM-4 diffractometer with two-dimensional area CCD detector
;
_diffrn_measurement_method       \w--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0462
_diffrn_reflns_av_sigmaI/netI    .0611
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22665
_diffrn_reflns_theta_full        29.66
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    .122
_exptl_absorpt_correction_T_max  .976
_exptl_absorpt_correction_T_min  .959
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed, SHELXTL, (Sheldrick, 1990)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      1.54
_exptl_crystal_density_method    floatation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .20
_refine_diff_density_max         .202
_refine_diff_density_min         -.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          .1267
_refine_ls_R_factor_gt           .0456
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1257
_reflns_number_gt                1527
_reflns_number_total             3384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1491.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
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_cod_database_code               2011730