Solid state forms of 4-aminoquinaldine - From void structures with and without solvent inclusion to close packing.
Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.; CrystEngComm / RSC 17 (2015) 2504–2516; doi:10.1039/C5CE00118H

data_7219640
_publ_section_title
;
 Solid state forms of 4-aminoquinaldine - From void structures with and
 without solvent inclusion to close packing.
;
_journal_issue                   12
_journal_name_full               'CrystEngComm / RSC'
_journal_page_first              2504
_journal_page_last               2516
_journal_paper_doi               10.1039/C5CE00118H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C10  H10  N2, C0.08  Cl0.33'
_chemical_formula_sum            'C10.08 H10 Cl0.33 N2'
_chemical_formula_weight         171.02
_chemical_name_common            '4-aminoquinaldine form II'
_chemical_name_systematic
;
 2-methyl-4-amino-quinoline form II
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-01-02T10:19:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-20 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            36
_cell_length_a                   28.4074(8)
_cell_length_b                   28.4074(8)
_cell_length_c                   11.9126(5)
_cell_measurement_reflns_used    4413
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.3487
_cell_measurement_theta_min      3.1087
_cell_measurement_wavelength     0.71073
_cell_volume                     8325.3(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11536
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.171
_diffrn_reflns_theta_min         1.434
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3246.4
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CCl4'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+6.7753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                2661
_reflns_number_total             3315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce00118h2.cif
_cod_data_source_block           AHII
_cod_depositor_comments
;Adding full bibliography for 7219639--7219640.cif.

 Adding full bibliography for 7219639--7219640.cif.
;
_cod_original_cell_volume        8325.3(6)
_cod_database_code               7219640