Aquachlorobis[4,4,5,5-tetramethyl-2-(2-pyridyl)-4,5-dihydro-1<i>H</i>-imidazol-1-oxyl 3-oxide-κ^2^<i>O</i>^1^,<i>N</i>^2^]nickel(II) nitrate methanol disolvate monohydrate
Lewis, Gareth R.; Blake, Alexander J.; Acta Crystallographica Section C 58 (2002) m398–m400; doi:10.1107/S0108270102008831

data_2012811
_publ_section_title
;Aquachlorobis[4,4,5,5-tetramethyl-2-(2-pyridyl)-4,5-dihydro-1<i>H</i>-imidazol-1-oxyl
 3-oxide-\k^2^<i>O</i>^1^,<i>N</i>^2^]nickel(II) nitrate methanol disolvate
 monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m398
_journal_page_last               m400
_journal_paper_doi               10.1107/S0108270102008831
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Ni (C12 H16 N3 O2)2 Cl (H2 O)] N O3 , 2C H4 O , H2 O'
_chemical_formula_moiety
'C24 H34 Cl N6 Ni O5 + , N O3 - , 2C H4 O , H2 O'
_chemical_formula_sum            'C26 H44 Cl N7 Ni O11'
_chemical_formula_weight         724.82
_chemical_name_systematic
;Aquachlorobis[4,4,5,5-tetramethyl-2-(2-pyridyl)-4,5-dihydro-1H-imidazol-1-oxyl
3-oxide-\k^2^O^1^,N^2^]nickel(II)
 nitrate methanol disolvate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 115.267(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.892(5)
_cell_length_b                   20.624(6)
_cell_length_c                   10.854(3)
_cell_measurement_reflns_used    436
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      1.6
_cell_volume                     3419.6(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.050
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21522
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SAINT; Bruker, 2001)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.92
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1259P)^2^+7.0626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.188
_refine_ls_wR_factor_ref         0.198
_reflns_number_gt                2467
_reflns_number_total             3014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1109.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012811
_cod_database_fobs_code          2012811