Discovery of Polyoxo-Noble-Metalate-Based Metal-Organic Frameworks.
Bhattacharya, Saurav; Ayass, Wassim W.; Taffa, Dereje H.; Schneemann, Andreas; Semrau, A. Lisa; Wannapaiboon, Suttipong; Altmann, Philipp J.; Pöthig, Alexander; Nisar, Talha; Balster, Torsten; Burtch, Nicholas C.; Wagner, Veit; Fischer, Roland A.; Wark, Michael; Kortz, Ulrich; Journal of the American Chemical Society 141 (2019) 3385–3389; doi:10.1021/jacs.8b13397

data_4127790
_publ_section_title
;
 Discovery of Polyoxo-Noble-Metalate-Based Metal-Organic Frameworks.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3385
_journal_page_last               3389
_journal_paper_doi               10.1021/jacs.8b13397
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C56 H32 As8 Ba8 O78 Pd13'
_chemical_formula_weight         5034.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8628(12)
_cell_length_b                   20.1743(15)
_cell_length_c                   27.8022(19)
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      2.150
_cell_volume                     9458.2(12)
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_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_source         'TXS rotating anode'
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_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            170757
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.150
_exptl_absorpt_coefficient_mu    4.289
_exptl_absorpt_correction_T_max  0.753
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       Block
_exptl_crystal_F_000             4604
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.066
_refine_diff_density_max         2.469
_refine_diff_density_min         -5.716
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9453
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0979P)^2^+111.8891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7493
_reflns_number_total             9453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b13397_si_001.cif
_cod_data_source_block           JUB_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4127790
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              3658
_shelx_hkl_checksum              55286
_shelx_fab_checksum              41390