An interpenetrated bioactive nonlinear optical MOF containing a coordinated quinolone-like drug and Zn(II) for pH-responsive release.
Duan, Li-Na; Dang, Qin-Qin; Han, Cai-Yun; Zhang, Xian-Ming; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1800–1804; doi:10.1039/c4dt02672a

data_7033131
_publ_section_title
;
 An interpenetrated bioactive nonlinear optical MOF containing a
 coordinated quinolone-like drug and Zn(II) for pH-responsive release.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1800
_journal_page_last               1804
_journal_paper_doi               10.1039/c4dt02672a
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H34 N10 O11 Zn2, 2(H2 O)'
_chemical_formula_sum            'C36 H38 N10 O13 Zn2'
_chemical_formula_weight         949.50
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4779)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.379(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.383(5)
_cell_length_b                   18.940(5)
_cell_length_c                   9.587(2)
_cell_measurement_reflns_used    1260
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.849
_cell_measurement_theta_min      2.425
_cell_volume                     3871.3(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7974
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.057304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
? was used for absorption correction.
R(int) was 0.0446 before and 0.0261 after correction.
The Ratio of minimum to maximum transmission is 0.0573.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                4439
_reflns_number_total             5886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02672a2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7033131.cif.'
_cod_original_cell_volume        3871.4(17)
_cod_database_code               7033131
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N1-C7
 1.47 with sigma of 0.02
 C7-C8
 1.5 with sigma of 0.02
 N1-C8
 2.455 with sigma of 0.04
3.a Free rotating group:
 O11(H11c,H11d), O12(H12c,H12d)
3.b Rotating group:
 O1W(H1Wa,H1Wb)
3.c Ternary CH refined with riding coordinates:
 N6(H6), N5(H5)
3.d Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C17(H17a,H17b), C15(H15a,H15b), C18(H18a,H18b), C27(H27a,
 H27b), C12(H12a,H12b), C14(H14a,H14b), C11(H11a,H11b), C13(H13a,H13b)
3.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C31(H31), C26(H26), C9(H9), C6(H6a), C34(H34), C36(H36), C35(H35),
 C7(H7)
3.f Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c)
;