Robust Multifunctional Yttrium-Based Metal-Organic Frameworks with Breathing Effect.
Firmino, Ana D. G.; Mendes, Ricardo F.; Antunes, Margarida M.; Barbosa, Paula C.; Vilela, Sérgio M F; Valente, Anabela A.; Figueiredo, Filipe M. L.; Tomé, João P C; Paz, Filipe A Almeida; Inorganic chemistry 56 (2017) 1193–1208; doi:10.1021/acs.inorgchem.6b02199

data_4345061
_publ_section_title
;
 Robust Multifunctional Yttrium-Based Metal-Organic Frameworks with
 Breathing Effect.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1193
_journal_page_last               1208
_journal_paper_doi               10.1021/acs.inorgchem.6b02199
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         '2(C12 H11 O12 P4 Y), 5(H2 O)'
_chemical_formula_sum            'C24 H32 O29 P8 Y2'
_chemical_formula_weight         1210.07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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_date             '29 December 2016'
_audit_creation_method           'SHELXL-2014, manual editing plus enCIFer'
_cell_angle_alpha                90
_cell_angle_beta                 114.979(3)
_cell_angle_gamma                90
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_cell_measurement_theta_min      2.31
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_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 2012.4 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
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_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       '\w / \f scans'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1348
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            53036
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.128
_diffrn_reflns_theta_min         3.528
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            Colourless
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_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
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_exptl_transmission_factor_min   0.6605
_refine_diff_density_max         1.511
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0340P)^2^+6.1868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3661
_reflns_number_total             5631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02199_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345061.cif.
;
_cod_original_cell_volume        2092.2(4)
_cod_database_code               4345061
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2014/6
_shelx_res_checksum              33488
_shelx_hkl_checksum              41810