Crystal structure of bis{<i>N</i>-[2-(dimethylamino)ethyl]quinolin-8-amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}nickel(II) dichloride 3.5-hydrate
Kariuki, Benson M.; Al-Sudani, Abdul-Razak H.; Acta Crystallographica Section E 70 (2014) m339–m340; doi:10.1107/S1600536814019035

data_2239943
_publ_section_title
;
 Crystal structure of
 bis{<i>N</i>-[2-(dimethylamino)ethyl]quinolin-8-amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}nickel(II)
 dichloride 3.5-hydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m339
_journal_page_last               m340
_journal_paper_doi               10.1107/S1600536814019035
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (C13 H17 N3)2] Cl2, 3.5H 2 O'
_chemical_formula_moiety         'C26 H34 N6 Ni 2+, 2(Cl -), 3.5(H 2 O)'
_chemical_formula_sum            'C26 H41 Cl2 N6 Ni O3.5'
_chemical_formula_weight         623.26
_chemical_name_systematic
;Bis{<i>N</i>-[2-(dimethylamino)ethyl]quinolin-8-amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}nickel(II)
dichloride 3.5-hydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.5200(10)
_cell_angle_beta                 101.181(2)
_cell_angle_gamma                102.259(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6940(2)
_cell_length_b                   11.8612(4)
_cell_length_c                   12.1088(3)
_cell_measurement_reflns_used    5592
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      1.989
_cell_volume                     1470.39(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008),
ORTEP-3 for Windows (Farrugia, 2012) and
CHEMDRAW Ultra (Cambridge Soft, 2001)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD slices, \w and \f 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  0.0225
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10258
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.687
_diffrn_reflns_theta_min         1.989
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6714
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0261P)^2^+1.4643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                5592
_reflns_number_total             6714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2312sup1.cf
_cod_data_source_block           I
_cod_original_formula_sum        'C26 H41 Cl2 N6 Ni O3.50'
_cod_database_code               2239943
_cod_database_fobs_code          2239943
_shelx_estimated_absorpt_t_min   0.857
_shelx_estimated_absorpt_t_max   0.933
_shelx_hkl_checksum              13202
_shelx_res_checksum              13435
_shelxl_version_number           .2013