Using hinged ligands to target structurally flexible copper(ii) MOFs
Bloch, Witold M.; Doonan, Christian J.; Sumby, Christopher J.; CrystEngComm 15 (2013) 9663–; doi:10.1039/c3ce41244j

data_7211111
_publ_section_title
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 Using hinged ligands to target structurally flexible copper(ii) MOFs
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_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9663
_journal_paper_doi               10.1039/c3ce41244j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C54 H56 Cu3 N14 O18'
_chemical_formula_weight         1379.75
_chemical_name_systematic
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 ? 
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_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_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            8
_cell_length_a                   15.219(3)
_cell_length_b                   75.540(15)
_cell_length_c                   14.401(3)
_cell_measurement_reflns_used    19174
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      0.54
_cell_volume                     16556(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       97
_diffrn_reflns_limit_k_min       -95
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            245027
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         0.54
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
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The structure has large solvent accessible voids.  These contained a number 
of diffuse electron density peaks that could not be adequately identified 
and refined as solvent.  The SQUEEZE routine of PLATON was applied to 
the collected data, which resulted in significant reductions in R1 and 
wR2 and an improvement in the GOF. The contents of the solvent region 
calculated from the result of SQUEEZE routine is 2DMF per asymmetric unit. 
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_refine_diff_density_max         1.716
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         19174
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1725P)^2^+19.3576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2618
_reflns_number_gt                15871
_reflns_number_total             19174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41244j.txt
_cod_data_source_block           aswb13
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7211111