Design and synthesis of metal hydroxide three-dimensional inorganic cationic frameworks.
Yuan, Long; Huang, Keke; Feng, Wenchun; Li, Baiyan; Hou, Changmin; Ye, Kaiqi; Wu, Xiaofeng; Shi, Zhan; Wang, Shan; Feng, Shouhua; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3339–3345; doi:10.1039/c8dt00039e

data_7045409
_publ_section_title
;
 Design and synthesis of metal hydroxide three-dimensional inorganic
 cationic frameworks.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3339
_journal_page_last               3345
_journal_paper_doi               10.1039/c8dt00039e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'Cl6 Cr0.67 Dy14.34 Fe H42 Na O42'
_chemical_formula_weight         3369.89
_chemical_name_common            Dy,Fe,Cr-3d-ICF
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-12-13 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.21810(10)
_cell_length_b                   13.21810(10)
_cell_length_c                   13.21810(10)
_cell_measurement_reflns_used    5737
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      3.08
_cell_volume                     2309.44(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  Bruker
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5737
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    23.776
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.6478
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2958
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.333
_refine_diff_density_min         -6.470
_refine_diff_density_rms         0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         558
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+296.9582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                493
_reflns_number_total             558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00039e2.cif
_cod_data_source_block           y1
_cod_depositor_comments          'Adding full bibliography for 7045409.cif.'
_cod_original_sg_symbol_H-M      Im-3
_cod_database_code               7045409