(Acetato-κ<i>O</i>)(aqua-κ<i>O</i>)(2-{bis[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methyl]amino-κ<i>N</i>}ethanol-κ<i>O</i>)nickel(II) perchlorate monohydrate
Zhou, Jia; Shu, Mouhai; Acta Crystallographica Section E 68 (2012) m399–; doi:10.1107/S1600536812007970

data_2234420
_publ_section_title
;
 (Acetato-\k<i>O</i>)(aqua-\k<i>O</i>)(2-{bis[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)methyl]amino-\k<i>N</i>}ethanol-\k<i>O</i>)nickel(II)
 perchlorate monohydrate
;
_journal_coeditor_code           TK5060
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m399
_journal_paper_doi               10.1107/S1600536812007970
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Ni (C2 H3 O2) (C14 H23 N5 O) (H2 O)] Cl O4 , H2 O'
_chemical_formula_moiety         'C16 H28 N5 Ni O4 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C16 H30 Cl N5 Ni O9'
_chemical_formula_weight         530.61
_chemical_name_systematic
;
(Acetato-\k<i>O</i>)(aqua-\k<i>O</i>)(2-{bis[(3,5-dimethyl-1<i>H</i>-
pyrazol-1-yl-\k<i>N</i>^2^)methyl]amino-\k<i>N</i>}ethanol-\k<i>O</i>)nickel(II)
perchlorate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.284(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6055(11)
_cell_length_b                   9.9889(11)
_cell_length_c                   24.258(3)
_cell_measurement_reflns_used    1110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      5.283
_cell_volume                     2327.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.1586
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13249
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73152
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                2284
_reflns_number_total             5057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234420
_cod_database_fobs_code          2234420