Triggered ligand release coupled to framework rearrangement: generating crystalline porous coordination materials.
Jia, Junhua; Lin, Xiang; Blake, Alexander J.; Champness, Neil R.; Hubberstey, Peter; Shao, Limin; Walker, Gavin; Wilson, Claire; Schröder, Martin; Inorganic chemistry 45 (2006) 8838–8840; doi:10.1021/ic061095u

data_4350524
_publ_section_title
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 Triggered ligand release coupled to framework rearrangement: generating
 crystalline porous coordination materials.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8838
_journal_page_last               8840
_journal_paper_doi               10.1021/ic061095u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C27 H23 N5 O14 Y2, H2O'
_chemical_formula_sum            'C27 H25 N5 O15 Y2'
_chemical_formula_weight         837.34
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5083(14)
_cell_length_b                   28.452(5)
_cell_length_c                   15.704(3)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.75
_cell_volume                     3801.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         'Daresbury Laboratory Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6886
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25908
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS version 2.10; Bruker, 2003)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0088(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0821P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                2524
_reflns_number_total             4759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061095urom20060618_072607.cif
_cod_data_source_block           '_Compound_2'
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4350524