A new polymorph of 2,6-diaminopyridine
Hall, Victoria M.; Bertke, Jeffery A.; Swift, Jennifer A.; Acta Crystallographica Section C 73 (2017) 990–993; doi:10.1107/S2053229617014978

data_2020898
_publ_section_title
;
 A new polymorph of 2,6-diaminopyridine
;
_journal_coeditor_code           QS3064
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              990
_journal_page_last               993
_journal_paper_doi               10.1107/S2053229617014978
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C5 H7 N3'
_chemical_formula_moiety         'C5 H7 N3'
_chemical_formula_sum            'C5 H7 N3'
_chemical_formula_weight         109.14
_chemical_name_common            26-DAP
_chemical_name_systematic        Pyridine-2,6-diamine
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.1217(9)
_cell_length_b                   9.8397(14)
_cell_length_c                   21.914(4)
_cell_measurement_reflns_used    10034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.59
_cell_measurement_theta_min      3.71
_cell_volume                     1104.4(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014), XPREP (Bruker, 2014) and SADABS (Bruker,
2014)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2014)
;
_computing_publication_material
;
XCIF (Bruker, 2014)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker APEX DUO/APEXII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1798
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8750
_diffrn_reflns_theta_full        24.893
_diffrn_reflns_theta_max         24.893
_diffrn_reflns_theta_min         1.859
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.236
_refine_ls_extinction_coef       0.018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         948
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0763P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                559
_reflns_number_total             948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3064sup1.cif
_cod_data_source_block           I
_cod_database_code               2020898
_cod_database_fobs_code          2020898
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.998
_shelx_hkl_checksum              78224
_shelx_res_checksum              60685