Crystal structure of {μ-6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}(methanol)(nitrato)nickel(II)sodium
Moroz, Olesia V.; Trush, Viktor A.; Sliva, Tatiana Yu.; Konovalova, Irina S.; Amirkhanov, Vladimir M.; Acta Crystallographica Section E 70 (2014) 305–308; doi:10.1107/S160053681402159X

data_2240057
_publ_section_title
;
 Crystal structure of
 {\m-6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}(methanol)(nitrato)nickel(II)sodium
;
_journal_coeditor_code           ZL2599
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              305
_journal_page_last               308
_journal_paper_doi               10.1107/S160053681402159X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Na Ni (C18 H18 N2 O4) (N O3) (C H4 O)]'
_chemical_formula_moiety         'C19 H22 N3 Na Ni O8'
_chemical_formula_sum            'C19 H22 N3 Na Ni O8'
_chemical_formula_weight         502.09
_chemical_name_systematic
{\m-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}(methanol)(nitrato)nickel(II)sodium
_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-2014/6
_cell_angle_alpha                95.300(10)
_cell_angle_beta                 99.810(10)
_cell_angle_gamma                99.050(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2070(10)
_cell_length_b                   11.0470(10)
_cell_length_c                   13.6190(10)
_cell_measurement_reflns_used    12718
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.915
_cell_measurement_theta_min      2.914
_cell_volume                     1047.2(2)
_computing_cell_refinement
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1999)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12718
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.915
_diffrn_reflns_theta_min         2.914
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                4324
_reflns_number_total             6501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2599sup1.cf
_cod_data_source_block           I
_cod_database_code               2240057
_cod_database_fobs_code          2240057
_shelx_hkl_checksum              88085
_shelx_res_checksum              95104
_shelxl_version_number           2014/6