A three-dimensional Nd(iii)-based metal‒organic framework as a smart drug carrier
Du, Pei-Yao; Gu, Wen; Liu, Xin; New J. Chem. 40 (2016) 9017–; doi:10.1039/C6NJ02221A

data_1544068
_publ_section_title
;
 A three-dimensional Nd(iii)-based metal--organic framework as a smart
 drug carrier
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              9017
_journal_paper_doi               10.1039/C6NJ02221A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C28 H24 N4 Nd2 O16, H2 O, C4 H9 N O'
_chemical_formula_sum            'C32 H35 N5 Nd2 O18'
_chemical_formula_weight         1066.13
_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   mixed
_audit_creation_date             2016-09-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2016-09-06 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                74.94(3)
_cell_angle_beta                 82.76(3)
_cell_angle_gamma                75.06(3)
_cell_formula_units_Z            2
_cell_length_a                   11.090(2)
_cell_length_b                   11.320(2)
_cell_length_c                   16.243(3)
_cell_measurement_reflns_used    5903
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      28.0550
_cell_measurement_theta_min      2.3635
_cell_volume                     1898.7(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
scan:
    Number of images: 90
               Slice: -110.0000 - 70.0000
         Image width: 2.0000
            Exp time: 3.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 45.1323
              2theta: -19.8593
scan:
    Number of images: 70
               Slice: -110.0000 - 30.0000
         Image width: 2.0000
            Exp time: 3.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 45.1323
              2theta: -19.8593
scan:
    Number of images: 60
               Slice: -110.0000 - 10.0000
         Image width: 2.0000
            Exp time: 3.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 45.1323
              2theta: -19.8593
;
_diffrn_measurement_device
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0038
_diffrn_orient_matrix_UB_12      0.0848
_diffrn_orient_matrix_UB_13      -0.0391
_diffrn_orient_matrix_UB_21      -0.0539
_diffrn_orient_matrix_UB_22      0.0131
_diffrn_orient_matrix_UB_23      0.0761
_diffrn_orient_matrix_UB_31      0.0596
_diffrn_orient_matrix_UB_32      0.0034
_diffrn_orient_matrix_UB_33      0.0228
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.1410
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15564
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.710
_diffrn_reflns_theta_max         24.710
_diffrn_reflns_theta_min         2.045
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     514
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0801
_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^)+(0.0970P)^2^+10.1146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4065
_reflns_number_total             6424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02221a2.cif
_cod_data_source_block           88
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544068.cif.
;
_cod_original_cell_volume        1898.7(8)
_cod_database_code               1544068
_diffrn_number_total             8923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C30-N5
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O16) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C32A) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(O8) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C26) \\sim
Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.001
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(N5)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(N5A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C30A)=FVAR(1)
6.a Free rotating group:
 O17(H17A,H17B)
6.b Rotating group:
 O15(H15A,H15B), O16(H16A,H16B), O14(H14A,H14B)
6.c Me refined with riding coordinates:
 C29(H29D,H29E,H29F), C29(H29A,H29B,H29C)
6.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C3(H3), C11(H11), C13(H13), C23(H23), C5(H5), C15(H15),
 C7(H7)
6.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F)
;
_shelx_res_checksum              73659
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'