General rules for the packing of hydrogen-bonded crystals as derived from the analysis of squaric acid anions: aminoaromatic nitrogen base co-crystals
Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Acta Crystallographica Section B 57 (2001) 591–598; doi:10.1107/S010876810100814X

data_2103721
_publ_section_title
;
 General rules for the packing of hydrogen-bonded crystals as derived
 from the analysis of squaric acid anions: aminoaromatic nitrogen base
 co-crystals
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              591
_journal_page_last               598
_journal_paper_doi               10.1107/S010876810100814X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '2(C9 H9 N2), C4 O4'
_chemical_formula_sum            'C22 H18 N4 O4'
_chemical_formula_weight         402.40
_chemical_name_systematic
;
8-aminoquinolinium . squarate, 1:2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.070(10)
_cell_angle_beta                 91.620(10)
_cell_angle_gamma                89.830(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2090(10)
_cell_length_b                   7.8610(10)
_cell_length_c                   8.4430(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      7
_cell_volume                     454.68(10)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1984)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1984)'
_computing_data_reduction        'MolEN (Fair, 1990; Enraf-Nonius, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;
PARST (Nardelli, 1983, 1995); SHELXL-97 (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  .010
_diffrn_reflns_av_sigmaI/netI    .0108
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2828
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             210
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .38
_refine_diff_density_max         .269
_refine_diff_density_min         -.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          .0479
_refine_ls_R_factor_gt           .0430
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.0419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1295
_reflns_number_gt                2310
_reflns_number_total             2628
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            na0121.cif
_cod_data_source_block           4
_cod_depositor_comments
;

2019-10-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C11 H9 N2 O2'
_cod_original_formula_weight         201.20
_cod_original_formula_moiety         'C9 H9 N2,1/2(C4 O4)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        454.70(10)
_cod_database_code               2103721
_cod_database_fobs_code          2103721