2-Aminopyridinium (2-aminopyridine)trichloridonickelate(II)
Fun, Hoong-Kun; Franklin, S.; Jebas, Samuel Robinson; Balasubramanian, T.; Acta Crystallographica Section E 64 (2008) m520–m521; doi:10.1107/S1600536808005655

data_2217887
_publ_section_title
;
 2-Aminopyridinium (2-aminopyridine)trichloridonickelate(II)
;
_journal_coeditor_code           CI2566
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m520
_journal_page_last               m521
_journal_paper_doi               10.1107/S1600536808005655
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C5 H7 N2) [Ni Cl3 (C5 H6 N2)]'
_chemical_formula_moiety         'C5 H7 N2 +, C5 H6 Cl3 N2 Ni -'
_chemical_formula_sum            'C10 H13 Cl3 N4 Ni'
_chemical_formula_weight         354.3
_chemical_name_systematic
;
2-Aminopyridinium (2-aminopyridine)trichloridonickelate(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.1630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.92650(10)
_cell_length_b                   8.06440(10)
_cell_length_c                   13.98930(10)
_cell_measurement_reflns_used    8411
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      3.01
_cell_volume                     1400.67(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19539
_diffrn_reflns_theta_full        40.64
_diffrn_reflns_theta_max         40.64
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.5333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.639
_refine_ls_abs_structure_details 'Flack (1983), 1953 Friedel pairs'
_refine_ls_abs_structure_Flack   0.065(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                5088
_reflns_number_total             6427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2566.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2217887
_cod_database_fobs_code          2217887