Synthesis, crystal structure and magnetic properties of (acetato-κ^2^<i>O</i>,<i>O</i>')bis(5,5'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')nickel(II) perchlorate monohydrate
Farkašová, Nela; Černák, Juraj; Falvello, Larry R.; Orendáč, Martin; Boča, Roman; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615003952

data_2019893
_publ_section_title
;
 Synthesis, crystal structure and magnetic properties of
 (acetato-\k^2^<i>O</i>,<i>O</i>')bis(5,5'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 perchlorate monohydrate
;
_journal_coeditor_code           KY3074
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615003952
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni (C2 H3 O2) (C12 H12 N2)2] Cl O4, H2 O'
_chemical_formula_moiety         'C26 H27 N4 Ni O2 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C26 H29 Cl N4 Ni O7'
_chemical_formula_weight         603.69
_chemical_name_systematic
'(Acetato-\k^2^<i>O</i>,<i>O</i>')bis(5,5'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')nickel(II) perchlorate monohydrate'
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                66.319(2)
_cell_angle_beta                 78.224(2)
_cell_angle_gamma                69.035(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8804(3)
_cell_length_b                   11.4335(3)
_cell_length_c                   12.5387(3)
_cell_measurement_reflns_used    16444
_cell_measurement_temperature    110.0(10)
_cell_measurement_theta_max      30.684
_cell_measurement_theta_min      4.201
_cell_volume                     1330.59(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      110.0(10)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31626
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         4.209
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.5035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                5416
_reflns_number_total             6083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3074sup1.cif
_cod_data_source_block           I
_cod_database_code               2019893
_cod_database_fobs_code          2019893
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.941
_shelx_hkl_checksum              2806
_shelx_res_checksum              1049