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_4345500
_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 H9 O12 P4 Y), 11(H2 O)'
_chemical_formula_sum            'C24 H44 O35 P8 Y2'
_chemical_formula_weight         1318.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '29 December 2016'
_audit_creation_method           'SHELXL-2014, manual editing plus enCIFer'
_cell_angle_alpha                90
_cell_angle_beta                 109.571(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3435(11)
_cell_length_b                   22.187(3)
_cell_length_c                   13.8761(17)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.41
_cell_volume                     2710.4(6)
_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, 2014)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\w / \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34782
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         2.316
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.2590
_exptl_transmission_factor_min   0.2083
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+15.2421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3720
_reflns_number_total             4962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02199_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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        2710.3(6)
_cod_database_code               4345500
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2014/6
_shelx_res_checksum              87545
_shelx_hkl_checksum              93112