A new metal-organic polymeric system capable of stimuli-responsive controlled release of the drug ibuprofen.
Lago, Ana Belén; Pino-Cuevas, Arantxa; Carballo, Rosa; Vázquez-López, Ezequiel M; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1614–1621; doi:10.1039/c5dt04031k

data_7037668
_publ_section_title
;
 A new metal-organic polymeric system capable of stimuli-responsive
 controlled release of the drug ibuprofen.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1614
_journal_page_last               1621
_journal_paper_doi               10.1039/c5dt04031k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C11 H12 Cl4 N2 O0.5 S2 Zn'
_chemical_formula_weight         451.51
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-07 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                92.63
_cell_angle_beta                 93.7690(10)
_cell_angle_gamma                90.3270(10)
_cell_formula_units_Z            4
_cell_length_a                   7.61430(10)
_cell_length_b                   7.78860(10)
_cell_length_c                   29.5202(4)
_cell_measurement_reflns_used    5423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      8.66
_cell_volume                     1744.99(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_laue_measured_fraction_full 0.967
_diffrn_reflns_laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            28365
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.253
_diffrn_reflns_theta_min         1.501
_exptl_absorpt_coefficient_mu    9.785
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prysm
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+1.3507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5937
_reflns_number_total             6156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04031k2.cif
_cod_data_source_block           Zn-HSCSH
_cod_depositor_comments
;
Adding full bibliography for 7037664--7037668.cif.

2017-03-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C22 H24 Cl8 N4 O S4 Zn2'
_cod_original_formula_weight         903.03
_cod_original_formula_units_Z            2
_cod_database_code               7037668
_shelxl_version_number           2013-3
_shelx_res_checksum              8063
_shelx_hkl_checksum              71201