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_7039168
_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            'C56 H48 N8 Ni7 O25'
_chemical_formula_weight         1643.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-28 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.086(6)
_cell_length_b                   12.676(3)
_cell_length_c                   16.113(3)
_cell_measurement_temperature    100(2)
_cell_volume                     6209(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  mar
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9556
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.110
_exptl_absorpt_coefficient_mu    2.167
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.535
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4997
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      2.326
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.1009
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1058P)^2^+0.4180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2946
_refine_ls_wR_factor_ref         0.3006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4319
_reflns_number_total             4997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04953a2.cif
_cod_data_source_block           B-ZH27-15
_cod_depositor_comments
'Adding full bibliography for 7039166--7039168.cif.'
_cod_database_code               7039168
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.671
_shelx_res_checksum              12151