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_7043988
_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_formula_moiety         'C22 H30 Cd2 N2 O18, H2 O'
_chemical_formula_sum            'C22 H32 Cd2 N2 O19'
_chemical_formula_weight         853.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1p3b48
_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                 95.083(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0033(4)
_cell_length_b                   13.5730(3)
_cell_length_c                   16.4628(4)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.44
_cell_measurement_theta_min      3.26
_cell_volume                     3116.73(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      99.95
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0334
_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       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24275
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        63.987
_diffrn_reflns_theta_max         63.987
_diffrn_reflns_theta_min         3.256
_exptl_absorpt_coefficient_mu    11.694
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.6911.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0724
_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^)+(0.1395P)^2^+12.4245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4234
_reflns_number_total             5169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02697h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-23
;
_cod_database_code               7043988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7WA,H7WB} of O7W, {H5WA,H5WB} of O5W, {H8WA,H8WB} of O8W,
   All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H4WA,H4WB} of O4W, {H6WA,H6WB} of O6W, {H3WA,H3WB} of
  O3W, {H2WA,H2WB} of O2W, {H1WA,H1WB} of O1W, All O(H) groups
2. Restrained distances
 C22-N2
 2.8 with sigma of 0.01
 O11-C20 = O5-C9
 1.25 with sigma of 0.01
 O12-C21 = O6-C10
 1.4 with sigma of 0.01
 C21-C20 = C22-C21 = C9-C10 = C11-C10
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C10, C11
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O12 \\sim C21 \\sim C22 \\sim C20: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O6) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O8W(0.5) H8WA(0.5) H8WB(0.5) O7W(0.5) H7WA(0.5) H7WB(0.5)
6.a Riding coordinates:
 O8W(H8WA,H8WB), O7W(H7WA,H7WB)
6.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O6W(H6WA,
 H6WB), O4W(H4WA,H4WB)
6.c Ternary CH refined with riding coordinates:
 C10(H10), C21(H21)
6.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C6(H6), C7(H7), C15(H15), C17(H17), C18(H18)
6.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C)
6.f Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O12(H12)
;
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'