An ultrastable zirconium-phosphonate framework as bifunctional catalyst for highly active CO2 chemical transformation.
Gao, Chao-Ying; Ai, Jing; Tian, Hong-Rui; Wu, Dai; Sun, Zhong-Ming; Chemical communications (Cambridge, England) 53 (2017) 1293–1296; doi:10.1039/c6cc08773f

data_7119398
_publ_section_title
;
 An ultrastable zirconium-phosphonate framework as bifunctional catalyst
 for highly active CO2 chemical transformation.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1293
_journal_page_last               1296
_journal_paper_doi               10.1039/c6cc08773f
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C24 H20 O12 P4 Si Zr'
_chemical_formula_sum            'C24 H20 N0 O12 P4 Si Zr'
_chemical_formula_weight         743.59
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-17
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Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5206)
;
_audit_update_record
;
2016-09-04 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.702(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9688(2)
_cell_length_b                   19.2157(4)
_cell_length_c                   14.5392(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.22
_cell_measurement_theta_min      3.85
_cell_volume                     2745.26(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.217
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_exptl_absorpt_coefficient_mu    6.500
_exptl_absorpt_correction_T_max  0.522
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+1.8272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
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_reflns_number_gt                4030
_reflns_number_total             5132
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           zr_sq
_cod_depositor_comments          'Adding full bibliography for 7119398.cif.'
_cod_original_cell_volume        2745.26(11)
_cod_database_code               7119398
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.522
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6A), C8(H8), C9(H9), C11(H11), C12(H12A),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O6(H6), O12(H12), O9(H9A)
;
_shelx_res_checksum              51807
_shelx_fab_checksum              18321
_olex2_submission_special_instructions 'No special instructions were received'