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_4350523
_publ_section_title
;
 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         'C21 H9  Er2 N3 O12, 3(H2 O)'
_chemical_formula_sum            'C21 H15 Er2 N3 O15'
_chemical_formula_weight         883.88
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   16.224(5)
_cell_length_b                   16.224(5)
_cell_length_c                   7.412(2)
_cell_measurement_reflns_used    1492
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.5
_cell_volume                     1689.6(9)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    ' ?'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.114
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7056
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.995
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS version 2.10; Sheldrick, 2003)'
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.55
_refine_diff_density_min         -5.68
_refine_diff_density_rms         0.23
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         735
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0552
_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^)+(0.055P)^2^+32.24P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.134
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                571
_reflns_number_total             735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061095urom20060618_072617.cif
_cod_data_source_block           '_Compound_3'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' 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.

data item '_atom_sites_solution_hydrogens' value 'placed
geometrically' was changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        1690(1)
_cod_database_code               4350523