A new family of 1D, 2D and 3D frameworks aggregated from Ni5, Ni4 and Ni7 building units: synthesis, structure, and magnetism.
Liu, Ya-Hui; Lu, Li-Ping; Zhu, Miao-Li; Feng, Si-Si; Su, Feng; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9267–9278; doi:10.1039/c5dt04953a

data_7039167
_publ_section_title
;
 A new family of 1D, 2D and 3D frameworks aggregated from Ni5, Ni4 and Ni7
 building units: synthesis, structure, and magnetism.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9267
_journal_page_last               9278
_journal_paper_doi               10.1039/c5dt04953a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C15 H18 Ni2 O12'
_chemical_formula_weight         507.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-21 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.828(2)
_cell_angle_beta                 91.679(2)
_cell_angle_gamma                107.982(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8760(10)
_cell_length_b                   10.4299(13)
_cell_length_c                   12.2338(16)
_cell_measurement_temperature    293(2)
_cell_volume                     941.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10152
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.064
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.2746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2722
_reflns_number_total             3339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04953a2.cif
_cod_data_source_block           zh119-2
_cod_depositor_comments
'Adding full bibliography for 7039166--7039168.cif.'
_cod_database_code               7039167