Incorporation of an intact dimeric Zr<sub>12</sub> oxo cluster from a molecular precursor in a new zirconium metal-organic framework.
Bezrukov, Andrey A.; Törnroos, Karl W; Le Roux, Erwan; Dietzel, Pascal D. C.; Chemical communications (Cambridge, England) 54 (2018) 2735–2738; doi:10.1039/c8cc00507a

data_7121298
_publ_section_title
;
 Incorporation of an intact dimeric Zr<sub>12</sub> oxo cluster from a
 molecular precursor in a new zirconium metal-organic framework.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2735
_journal_page_last               2738
_journal_paper_doi               10.1039/c8cc00507a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C78 H86 O64 P2 Zr12, 4(C2 H4 O2)'
_chemical_formula_sum            'C86 H102 O72 P2 Zr12'
_chemical_formula_weight         3444.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-15 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                72.790(2)
_cell_angle_beta                 80.540(2)
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_cell_formula_units_Z            1
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_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.00
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_computing_cell_refinement       'Bruker AXS SAINT V8.30C, 2013'
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_computing_data_reduction        'Bruker AXS SAINT V7.68A, 2013'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0675
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45275
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.045
_diffrn_reflns_theta_min         1.918
_diffrn_source                   'Bruker TXS Rotating anode'
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1, Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       'thin pinacoid'
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0743P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10150
_reflns_number_total             14174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00507a2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7121298--7121299.cif.'
_cod_original_cell_volume        3598.9(8)
_cod_database_code               7121298
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              72733
_shelx_fab_checksum              90203