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_4345501
_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         'C24 H21 O24 P8 Y2, (H3 O), (H2 O)'
_chemical_formula_sum            'C12 H13 O13 P4 Y'
_chemical_formula_weight         578.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             '29 December 2016'
_audit_creation_method           'SHELXL-2014, manual editing plus enCIFer'
_cell_angle_alpha                97.803(3)
_cell_angle_beta                 104.205(4)
_cell_angle_gamma                111.348(4)
_cell_formula_units_Z            2
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_cell_length_b                   10.0930(8)
_cell_length_c                   11.7780(9)
_cell_measurement_reflns_used    9031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.50
_cell_volume                     961.00(14)
_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)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_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  0.0472
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_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45517
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         29.131
_diffrn_reflns_theta_min         3.545
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.436
_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_description       Needle
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_exptl_crystal_size_max          0.160
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_exptl_transmission_factor_min   0.6278
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.094
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5152
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_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0357
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_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^)+(0.0302P)^2^+0.9603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4548
_reflns_number_total             5152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02199_si_003.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        961.00(13)
_cod_database_code               4345501
_shelx_estimated_absorpt_t_min   0.609
_shelx_estimated_absorpt_t_max   0.904
_shelxl_version_number           2014/6
_shelx_res_checksum              36144
_shelx_hkl_checksum              46198