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_7126282
_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         'C8 H26 Mg N2 O15 P4, H2 O'
_chemical_formula_sum            'C8 H28 Mg N2 O16 P4'
_chemical_formula_weight         556.51
_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                 109.9190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5897(4)
_cell_length_b                   13.5306(4)
_cell_length_c                   12.4892(4)
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.921
_cell_measurement_theta_min      4.306
_cell_volume                     2000.21(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19398
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.734
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.615
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1442 before and 0.0820 after correction. The Ratio of minimum to maximum transmission is 0.7258. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0474P)^2^+4.9055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3484
_reflns_number_total             3516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00439a2.cif
_cod_data_source_block           mgp4_4_a
_cod_depositor_comments
'Adding full bibliography for 7126280--7126282.cif.'
_cod_database_code               7126282
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.655
_shelx_estimated_absorpt_t_min   0.585
_olex2_refinement_description
;
1. 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
2. Restrained distances
 C6A-C5A \\sim C5B-C6B
 with sigma of 0.02
 C8A-C7A \\sim C7B-C8B
 with sigma of 0.02
 O14A-C5A \\sim O14B-C5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O13A) = Uanis(O13B)
Uanis(C5A) = Uanis(C5B)
Uanis(C7A) = Uanis(C7B)
Uanis(C8A) = Uanis(C8B)
Uanis(C6B) = Uanis(C6A)
Uanis(P4A) = Uanis(P4B)
Uanis(O11A) = Uanis(O11B)
Uanis(N2A) = Uanis(N2B)
Uanis(O12A) = Uanis(O12B)
4. Others
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(P4B)=Sof(C5B)=Sof(O13B)=Sof(O14B)=Sof(H14B)=
 Sof(O11B)=Sof(O12B)=Sof(H12B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=
 Sof(H8BB)=Sof(N2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(O11)=Sof(H11A)=Sof(H11B)=
 1-FVAR(1)
 Sof(P4A)=Sof(O13A)=Sof(O12A)=Sof(H12A)=Sof(O11A)=Sof(O14A)=Sof(H14A)=Sof(C5A)=
 Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(O16)=
 Sof(H16A)=Sof(H16B)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 FVAR(1)
5.a Riding coordinates:
 O16(H16A,H16B), O14B(H14B), O12B(H12B), N2B(H2BA,H2BB,H2BC), O11(H11A,H11B)
5.b Rotating group:
 O15(H15A,H15B)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B), C6B(H6BA,H6BB), C7A(H7AA,H7AB),
 C8A(H8AA,H8AB), C7B(H7BA,H7BB), C8B(H8BA,H8BB), C6A(H6AA,H6AB)
5.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2A(H2AA,H2AB,H2AC)
5.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O9(H9), O7(H7), O12A(H12A), O5(H5), O14A(H14A)
;
_olex2_submission_special_instructions 'No special instructions were received'