Diaqua{hydrogen bis[1-(2-pyridyl)ethanone oximato-<i>N</i>,<i>N</i>']}nickel(II) perchlorate hydrate
Pajunen, Aarne; Orama, Marjatta; Saarinen, Heikki; Acta Crystallographica Section C 55 (1999) 2075–2077; doi:10.1107/S010827019901166X

data_2009310
_publ_section_title
;
 Diaqua{hydrogen bis[1-(2-pyridyl)ethanone
 oximato-<i>N</i>,<i>N</i>']}nickel(II) perchlorate hydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2075
_journal_page_last               2077
_journal_paper_doi               10.1107/S010827019901166X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Ni (C7 H8 N2 O) (C7 H9 N2 O) (H2 O)2] Cl O4 , H2 O'
_chemical_formula_moiety         'C14 H19 Ni1 N4 O4 1+, Cl1 O4 1-, H2 O1'
_chemical_formula_sum            'C14 H21 Cl N4 Ni O9'
_chemical_formula_weight         483.50
_chemical_name_systematic
;
Diaqua{hydrogen bis[1-(pyridin-2-yl)ethanone oximato-N,N']}nickel(II)
perchlorate hydrate.
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.586(2)
_cell_length_b                   11.925(2)
_cell_length_c                   7.803(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      12.01
_cell_measurement_theta_min      6.40
_cell_volume                     948.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       2\q/\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  0.013
_diffrn_reflns_av_sigmaI/netI    0.009
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2108
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.819
_refine_ls_extinction_coef       0.0154(16)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.030
_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^)+(0.0418P)^2^+1.0452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                1934
_reflns_number_total             1962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1079.cif
_cod_data_source_block           I
_cod_original_cell_volume        948.6(3)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C14 H21 Cl1 N4 Ni1 O9'
_cod_database_code               2009310