Construction of magnet-type coordination polymers using high-spin {Ni4}-citrate cubane as secondary building units.
Li, Teng; Wang, Yanyan; Qin, Lei; Han, Tian; Ding, You-Song; Hu, Yue-Qiao; Zheng, Yan-Zhen; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10798–10806; doi:10.1039/c6dt01405d

data_7039414
_publ_section_title
;
 Construction of magnet-type coordination polymers using high-spin
 {Ni4}-citrate cubane as secondary building units.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10798
_journal_page_last               10806
_journal_paper_doi               10.1039/c6dt01405d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C72 H89 K14 Ni17 O117'
_chemical_formula_weight         4371.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-25 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.275(4)
_cell_length_b                   13.1665(12)
_cell_length_c                   24.798(2)
_cell_measurement_reflns_used    11869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.62
_cell_volume                     13476(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71281
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.623
_exptl_absorpt_coefficient_mu    2.881
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8796
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7615
_exptl_transmission_factor_min   0.5965
_platon_squeeze_details          ' '
_refine_diff_density_max         4.836
_refine_diff_density_min         -3.654
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         11869
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+409.0711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10641
_reflns_number_total             11869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01405d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7039413--7039415.cif.'
_cod_original_cell_volume        13477(2)
_cod_database_code               7039414
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_platon_2_details
;
10 disordered water molecules per molecule were removed by 
SQUEEZE. The values were calculated based on elemental 
analysis data 
and thermogravimetric analysis.   
;
_shelx_estimated_absorpt_t_min   0.596
_shelx_estimated_absorpt_t_max   0.762
_shelx_res_checksum              58664