Self-sacrificial MOFs for ultra-long controlled release of bisphosphonate anti-osteoporotic drugs.
Vassaki, Maria; Papathanasiou, Konstantinos E.; Hadjicharalambous, Chrystalleni; Chandrinou, Daphne; Turhanen, Petri; Choquesillo-Lazarte, Duane; Demadis, Konstantinos D.; Chemical communications (Cambridge, England) 56 (2020) 5166–5169; doi:10.1039/d0cc00439a

data_7126281
_publ_section_title
;
 Self-sacrificial MOFs for ultra-long controlled release of bisphosphonate
 anti-osteoporotic drugs.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5166
_journal_page_last               5169
_journal_paper_doi               10.1039/d0cc00439a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C12 H36 Mg N2 O16 P4, 2(H2 O)'
_chemical_formula_sum            'C12 H40 Mg N2 O18 P4'
_chemical_formula_weight         648.65
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2019-02-19 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.214(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6810(6)
_cell_length_b                   13.1202(6)
_cell_length_c                   13.8859(7)
_cell_measurement_reflns_used    5170
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.505
_cell_measurement_theta_min      2.733
_cell_volume                     2623.6(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6041
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.413
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.520130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1192 before and 0.0389 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0879 before and 0.0412 after correction.
 The Ratio of minimum to maximum transmission is 0.70.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 25705 reflections, Rint = 0.0338
 (15927 with I > 3sig(I), Rint = 0.0278)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0423P)^2^+2.1580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5106
_reflns_number_total             6041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00439a2.cif
_cod_data_source_block           mgp6_5
_cod_depositor_comments
'Adding full bibliography for 7126280--7126282.cif.'
_cod_database_code               7126281
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.950
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5855(9) 0.4145(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3.a Riding coordinates:
 O7(H7), O15(H15A,H15B)
3.b Free rotating group:
 O17(H17A,H17B), O18(H18A,H18B)
3.c Rotating group:
 O16(H16A,H16B)
3.d Secondary CH2 refined with riding coordinates:
 C2(H2D,H2E), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
3.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
3.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O5(H5), O9(H9), O12(H12), O14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'