A three dimensional magnetically frustrated metal-organic framework via the vertices augmentation of underlying net
Jiong-Peng Zhao; Song-De Han; Xue Jiang; Jian Xu; Ze Chang; Xian-He Bu; Chem.Commun. 51 (2015) 4627–; doi:10.1039/C4cc09547B

data_7116660
_publ_section_title
;
 A three dimensional magnetically frustrated metal-organic framework via
 the vertices augmentation of underlying net
;
_journal_name_full               Chem.Commun.
_journal_page_first              4627
_journal_paper_doi               10.1039/C4cc09547B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C46 H79 Fe9 N2 O50'
_chemical_formula_weight         1962.76
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-24 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.927(3)
_cell_length_b                   18.927(3)
_cell_length_c                   24.693(5)
_cell_measurement_reflns_used    20855
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.9785
_cell_measurement_theta_min      1.4911
_cell_volume                     7661(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52932
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         2.065
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_correction_T_min  0.7982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Higashi, T.(1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3009
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 3550 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.137(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9000
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0917P)^2^+9.8059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8604
_reflns_number_total             9000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09547b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        7661(3)
_cod_database_code               7116660
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              78895