Crystal structure, thermal and fluorescence properties of 2,2':6',2''-terpyridine-1,1',1''-triium tetra-chlorido-nickelate(II) chloride.
Zeghouan, Ouahida; Bendjeddou, Lamia; Merazig, Hocine; Daran, Jean Claude; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1937–1941; doi:10.1107/S2056989017016784

data_2311548
_publ_section_title
;
 Crystal structure, thermal and fluorescence properties of
 2,2':6',2''-terpyridine-1,1',1''-triium tetra-chlorido-nickelate(II)
 chloride.
;
_journal_coeditor_code           ZS2392
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1937
_journal_page_last               1941
_journal_paper_doi               10.1107/S2056989017016784
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C15 H14 N3) [Ni Cl4] Cl'
_chemical_formula_moiety         'C15 H14 N3 3+, Cl4 Ni 2-, Cl -'
_chemical_formula_structural     'C15 H14 Cl5 N3 Ni'
_chemical_formula_sum            'C15 H14 Cl5 N3 Ni'
_chemical_formula_weight         472.25
_chemical_name_common
;
2,2':6',2''-Terpyridine-1,1',1''-triium tetrachloridonickelate(II)
chloride
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine-INITIALISE'
_cell_angle_alpha                90.000
_cell_angle_beta                 101.271(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   6.689(5)
_cell_length_b                   13.809(5)
_cell_length_c                   10.620(5)
_cell_measurement_reflns_used    6308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.1
_cell_measurement_theta_min      2.95
_cell_volume                     962.0(9)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2008) and <i>POVRay</i>
(Persistence of Vision, 2004)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0311
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36239
_diffrn_reflns_theta_full        36.06
_diffrn_reflns_theta_max         36.06
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         8772
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.6276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                6308
_reflns_number_total             8772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zs2392sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311548