Two isoreticular metal-organic frameworks with CdSO4-like topology: selective gas sorption and drug delivery.
Liu, Jian-Qiang; Wu, Jian; Jia, Zhen-Bin; Chen, Hong-Lang; Li, Qing-Lin; Sakiyama, Hiroshi; Soares, Thereza; Ren Fei,; Daiguebonne, Carole; Guillou, Olivier; Ng, Seik Weng; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17265–17273; doi:10.1039/c4dt01890g

data_7032228
_publ_section_title
;
 Two isoreticular metal-organic frameworks with CdSO4-like topology:
 selective gas sorption and drug delivery.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17265
_journal_page_last               17273
_journal_paper_doi               10.1039/c4dt01890g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'[Cu (H2 O) (C10 H8 N2) (C15 H10 O4)], 1.5(C2 H3 N)'
_chemical_formula_sum            'C28 H24.5 Cu N3.5 O5'
_chemical_formula_weight         553.55
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.4290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7894(11)
_cell_length_b                   17.4839(14)
_cell_length_c                   10.8445(9)
_cell_measurement_reflns_used    3356
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.4827
_cell_measurement_theta_min      2.4942
_cell_volume                     2571.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w 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  0.0329
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15587
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.502
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.712330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
 Eight water molecules are presumed to reside in each 
of the two 319 \%A^3^ voids.

 The formula unit was arrived at through a combination of CH&N elemental, 
 infrared and thermogravimetric analyses.  The presence of water was shown by a
 broad band in the 3500-3000 cm^-1^ range.  In the thermogram, the weight loss 
of 16.1% corresponded to a loss of one coordinated and four lattice water 
molecules (calc. 16.0%).
;
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.3998P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                3879
_reflns_number_total             5863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01890g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7032228--7032229.cif.'
_cod_database_code               7032228
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.878
_shelxl_version_number           2013-2
_shelx_res_checksum              32084
_shelx_hkl_checksum              22464
_shelx_fab_checksum              41075