<i>catena</i>-Poly[tris(μ~3~-acetylacetonato)nickelate(II)sodium(I)]
Baldo, Bianca; Cruz, Carlos; Venegas-Yazigi, Diego; Vega, Andres; Paredes-García, Verónica; Acta Crystallographica Section C 69 (2013) 506–508; doi:10.1107/S0108270113009797

data_2018995
_publ_section_title
;
 <i>catena</i>-Poly[tris(\m~3~-acetylacetonato)nickelate(II)sodium(I)]
;
_journal_coeditor_code           SK3482
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              506
_journal_page_last               508
_journal_paper_doi               10.1107/S0108270113009797
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Na Ni (C5 H7 O2)3]'
_chemical_formula_moiety         'C15 H21 Na Ni O6'
_chemical_formula_sum            'C15 H21 Na Ni O6'
_chemical_formula_weight         379.00
_chemical_name_systematic
;
<i>catena</i>-Poly[tris(\m~3~-acetylacetonato)nickelate(II)sodium(I)]
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.133(2)
_cell_length_b                   16.133(2)
_cell_length_c                   11.684(4)
_cell_measurement_reflns_used    2266
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.925
_cell_measurement_theta_min      2.524
_cell_volume                     2633.6(10)
_computing_cell_refinement       'APEX2 (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'APEX2 (Bruker, 2001)'
_computing_molecular_graphics
;
APEX2 (Bruker, 2001) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'SHELXTL-NT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART 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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5622
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.8898
_exptl_absorpt_correction_T_min  0.5340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1188.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0366P)^2^+2.4448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                506
_reflns_number_total             582
_reflns_threshold_expression     I>2\sigma(I)
_cod_data_source_file            sk3482.cif
_cod_data_source_block           I
_cod_original_cell_volume        2633.6(13)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C15 H21 Na Ni O6 '
_cod_database_code               2018995
_cod_database_fobs_code          2018995