Upcycling a plastic cup: one-pot synthesis of lactate containing metal organic frameworks from polylactic acid
Slater, Benjamin; Wong, So-On; Duckworth, Andrew; White, Andrew J. P.; Hill, Matthew R.; Ladewig, Bradley P.; Chemical Communications 55 (2019) 7319–7322; doi:10.1039/C9CC02861G

data_1551248
_publ_section_title
;
 Upcycling a plastic cup: one-pot synthesis of lactate containing metal
 organic frameworks from polylactic acid
;
_journal_issue                   51
_journal_name_full               'Chemical Communications'
_journal_page_first              7319
_journal_page_last               7322
_journal_paper_doi               10.1039/C9CC02861G
_journal_volume                  55
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C14 H15 N O8 Zn2, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C18.5 H25.5 N2.5 O9.5 Zn2'
_chemical_formula_weight         565.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-05 deposited with the CCDC.    2019-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3034(4)
_cell_length_b                   11.7652(9)
_cell_length_c                   20.3570(7)
_cell_measurement_reflns_used    2641
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.2610
_cell_measurement_theta_min      4.2670
_cell_volume                     2467.7(2)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7563
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.277
_diffrn_reflns_theta_min         4.340
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
; 
 Flack x determined using 1517 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+1.3461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                4140
_reflns_number_total             4699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02861g2.cif
_cod_data_source_block           ZnBLD-dPLA
_cod_original_formula_sum        'C18.50 H25.50 N2.50 O9.50 Zn2'
_cod_database_code               1551248
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              18183
_shelx_fab_checksum              46145