Diverse dissolution-recrystallization structural transformations and sequential Förster resonance energy transfer behavior of a luminescent porous Cd-MOF
Cao, Li-Hui; Li, Hai-Yang; Xu, Hong; Wei, Yong-Li; Zang, Shuang-Quan; Dalton Transactions 46 (2017) 11656–11663; doi:10.1039/c7dt02697h

data_7043986
_publ_section_title
;
 Diverse dissolution-recrystallization structural transformations and
 sequential F\"orster resonance energy transfer behavior of a
 luminescent porous Cd-MOF
;
_journal_coden_ASTM              DTARAF
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              11656
_journal_page_last               11663
_journal_paper_doi               10.1039/c7dt02697h
_journal_volume                  46
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C45 H53 Cd2 N7 O18'
_chemical_formula_sum            'C45 H53 Cd2 N7 O18'
_chemical_formula_weight         1204.74
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1p3b26
_audit_creation_date             2017-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-08-15 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   17.9750(14)
_cell_length_b                   17.9750(14)
_cell_length_c                   8.8636(4)
_cell_measurement_reflns_used    1564
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.2270
_cell_volume                     2480.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   -4.00   81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   37.0000  120.0000 85

  2 omega   18.00   46.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -37.0000  -60.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0419179000
_diffrn_orient_matrix_UB_12      0.0055193000
_diffrn_orient_matrix_UB_13      -0.0023026000
_diffrn_orient_matrix_UB_21      -0.0042519000
_diffrn_orient_matrix_UB_22      -0.0134483000
_diffrn_orient_matrix_UB_23      0.0762993000
_diffrn_orient_matrix_UB_31      -0.0173729000
_diffrn_orient_matrix_UB_32      -0.0431719000
_diffrn_orient_matrix_UB_33      -0.0240768000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5364
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.478
_diffrn_reflns_theta_min         3.228
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.807
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2965
_reflns_number_total             4046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02697h2.cif
_cod_data_source_block           20131214a
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-23
;
_cod_original_cell_volume        2480.1(4)
_cod_database_code               7043986
_chemical_oxdiff_formula         C1H1O1N1Cd1
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.892
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.63(5) 0.37(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Rigid bond restraints
 N5, C17, C16, N4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O6, C10, C9, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O4, C8, O3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C3 \\sim C2 \\sim C7 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
N2 \\sim C14 \\sim C15 \\sim N3: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O6 \\sim C10 \\sim C11 \\sim C9 \\sim O5: within 1A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(N3)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O6(H6)
5.b Ternary CH refined with riding coordinates:
 N3(H3), N5(H5), C10(H10)
5.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3A), C4(H4), C6(H6A)
5.e Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
5.f Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_shelx_fab_checksum              57926
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'