Redetermination of cytosinium hydrogen maleate‒cytosine (1/1) from the original data
Fábry, Jan; Acta Crystallographica Section E 72 (2016) 509–511; doi:10.1107/S2056989016003923

data_2241607
_publ_section_title
;
 Redetermination of cytosinium hydrogen maleate--cytosine (1/1) from the
 original data
;
_journal_coeditor_code           SU5280
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              509
_journal_page_last               511
_journal_paper_doi               10.1107/S2056989016003923
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C4 H6 N3 O +, C4 H3 O4 -, C4 H5 N3 O'
_chemical_formula_moiety         'C4 H6 N3 O +, C4 H3 O4 -, C4 H5 N3 O'
_chemical_formula_sum            'C12 H14 N6 O6'
_chemical_formula_weight         338.29
_chemical_name_common            'Cytosinium hydrogen maleate'
_chemical_name_systematic
;
Cytosinium hydrogen maleate--cytosine (1/1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.3226(5)
_cell_length_b                   7.3618(2)
_cell_length_c                   14.6742(4)
_cell_measurement_reflns_used    3490
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.78
_cell_volume                     2944.77(13)
_computing_cell_refinement
;
<i>DENZO</i> and <i>SCALEPACK</i>
(Otwinowski & Minor, 1997)
;
_computing_data_collection
;
KappaCCD Server Software (Nonius, 1998)
;
_computing_data_reduction
;
<i>DENZO</i> and <i>SCALEPACK</i>
(Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009) and <i>JANA</i>2006 (Pet\<r\'i\<cek <i>et
al.</i>,
2014)
;
_computing_publication_material
;
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_refinement
;
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
<i>SIR2004</i> (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w--\q
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3490
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       21E3(5)
_refine_ls_extinction_method
;
B--C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_ref   1.85
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    33
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3474
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0222
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                2367
_reflns_number_total             3474
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            su5280sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2241607
_cod_database_fobs_code 2241607