SU-79: a novel germanate with 3D 10- and 11-ring channels templated by a square-planar nickel complex
Huang, Shiliang; Su, Jie; Christensen, Kirsten; Inge, A. Ken; Liang, Jie; Zou, Xiaodong; Sun, Junliang; Inorg. Chem. Front. 1 (2014) 278–; doi:10.1039/C3QI00088E

data_4347999
_publ_section_title
;
 SU-79: a novel germanate with 3D 10- and 11-ring channels templated by a
 square-planar nickel complex
;
_journal_issue                   3
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              278
_journal_paper_doi               10.1039/C3QI00088E
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C14 H54 Ge25 N12.25 Ni2 O60'
_chemical_formula_weight         3286.36
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.765(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.7974(11)
_cell_length_b                   10.4874(2)
_cell_length_c                   20.9666(4)
_cell_measurement_reflns_used    8925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5032
_cell_measurement_theta_min      1.6644
_cell_volume                     7957.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35737
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    9.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77006
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             6239
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.802
_refine_diff_density_min         -2.569
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7998
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+365.6306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                7414
_reflns_number_total             7998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3qi00088e2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4347999