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_7039413
_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_absolute_configuration unk
_chemical_formula_sum            'C24 H28 K4 Ni6 O36'
_chemical_formula_weight         1401.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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.
;
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_cell_angle_gamma                90
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      1.68
_cell_volume                     4179.4(4)
_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      296(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  0.0142
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23331
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         1.676
_exptl_absorpt_coefficient_mu    3.166
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_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
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_exptl_transmission_factor_min   0.4932
_refine_diff_density_max         1.418
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.011(12)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+3.8332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0471
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3636
_reflns_number_total             3679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01405d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7039413--7039415.cif.'
_cod_database_code               7039413
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.631
_shelx_res_checksum              39738