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_7121299
_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
'	C48 H80 O64 Zr12, 4(C2 H4 O2), 2(C H2 O2), 0.486(H2 O)'
_chemical_formula_sum            'C58 H100.97 O76.48 Zr12'
_chemical_formula_weight         3116.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 100.188(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.287(3)
_cell_length_b                   12.5914(18)
_cell_length_c                   20.241(3)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      2.25
_cell_volume                     5088.9(13)
_computing_cell_refinement       'Bruker AXS SAINT V8.30C, 2013'
_computing_data_collection       'Bruker AXS APEX2 2013.4-1'
_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 0.998
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            92593
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.518
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'Bruker TXS Rotating anode'
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6983
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2012/1 Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_description       plates
_exptl_crystal_F_000             3082
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   0.92536
_exptl_transmission_factor_min   0.78111
_refine_diff_density_max         2.664
_refine_diff_density_min         -2.141
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         16932
_refine_ls_number_restraints     1458
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+15.1441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13990
_reflns_number_total             16932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00507a2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
'Adding full bibliography for 7121298--7121299.cif.'
_cod_database_code               7121299
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              58591