Metal-hydrogen-pi-bonded organic frameworks.
Zhu, Jie; Samperisi, Laura; Kalaj, Mark; Chiong, Jerika A.; Bailey, Jake B.; Zhang, Zhiyin; Yu, Chung-Jui; Sikma, R. Eric; Zou, Xiaodong; Cohen, Seth M.; Huang, Zhehao; Tezcan, F. Akif; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1927–1935; doi:10.1039/d1dt04278e

data_7709227
_publ_section_title
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 Metal-hydrogen-pi-bonded organic frameworks.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1927
_journal_page_last               1935
_journal_paper_doi               10.1039/d1dt04278e
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C33 Fe N6 O12'
_chemical_formula_weight         728.24
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   18.200(3)
_cell_length_b                   18.200(3)
_cell_length_c                   16.170(3)
_cell_measurement_reflns_used    8841
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      0.936
_cell_measurement_theta_min      0.046
_cell_volume                     4638.6(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6 '
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.2565
_diffrn_reflns_av_unetI/netI     0.1789
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8841
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        0.736
_diffrn_reflns_theta_max         0.936
_diffrn_reflns_theta_min         0.046
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             508
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1634
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.713
_refine_ls_R_factor_all          0.3285
_refine_ls_R_factor_gt           0.2092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4527
_refine_ls_wR_factor_ref         0.5176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                612
_reflns_number_total             1634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04278e2.cif
_cod_data_source_block           Fe-HAF-2
_cod_depositor_comments
'Adding full bibliography for 7709227--7709228.cif.'
_cod_original_cell_volume        4638.6(16)
_cod_database_code               7709227
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              92277