Sequential linker installation: precise placement of functional groups in multivariate metal-organic frameworks.
Yuan, Shuai; Lu, Weigang; Chen, Ying-Pin; Zhang, Qiang; Liu, Tian-Fu; Feng, Dawei; Wang, Xuan; Qin, Junsheng; Zhou, Hong-Cai; Journal of the American Chemical Society 137 (2015) 3177–3180; doi:10.1021/ja512762r

data_4123488
_publ_section_title
;
 Sequential linker installation: precise placement of functional groups in
 multivariate metal-organic frameworks.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3177
_journal_page_last               3180
_journal_paper_doi               10.1021/ja512762r
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'[Zr6 O4(OH)4 O2(OH)2] [(C16 H12 O4)4] [C22 H16 O4]'
_chemical_formula_sum            'C86 H70 O32 Zr6'
_chemical_formula_weight         2162.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           131
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_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
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_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-97
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_cell_volume                     9180(6)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
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_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9641
_exptl_absorpt_correction_T_min  0.9641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
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_exptl_crystal_size_max          0.10
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.112
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+46.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                2557
_reflns_number_total             4930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512762r_si_004.cif
_cod_data_source_block           aaa2_pcn701_tpdc_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4123486--4123490.cif.
;
_cod_original_sg_symbol_H-M      P4(2)/mmc
_cod_database_code               4123488