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_7043985
_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         'C21 H17 Cd N3 O6, H2 O'
_chemical_formula_sum            'C21 H19 Cd N3 O7'
_chemical_formula_weight         537.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1p3b59
_audit_creation_date             2017-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_audit_update_record
;
2017-08-15 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.199(2)
_cell_length_b                   11.715(3)
_cell_length_c                   14.375(4)
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    299.57(10)
_cell_measurement_theta_max      29.9190
_cell_measurement_theta_min      3.1130
_cell_volume                     2200.3(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 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    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.57(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -31.00  30.00   0.25    3.00    --   -0.10  19.00  90.00  244
  2  \w     13.00  75.00   0.25    3.00    --   -0.10  19.00-120.00  248
  3  \w      0.00  31.00   0.25    3.00    --   -0.10 -82.00  90.00  124
  4  \w    -30.00  -2.00   0.25    3.00    --   -0.10 -82.00 -30.00  112
  5  \w    -16.00  10.00   0.25    3.00    --   -0.10 -57.00-150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0323976000
_diffrn_orient_matrix_UB_12      0.0461794000
_diffrn_orient_matrix_UB_13      0.0169790000
_diffrn_orient_matrix_UB_21      0.0228711000
_diffrn_orient_matrix_UB_22      -0.0341664000
_diffrn_orient_matrix_UB_23      0.0378656000
_diffrn_orient_matrix_UB_31      0.0370949000
_diffrn_orient_matrix_UB_32      -0.0187035000
_diffrn_orient_matrix_UB_33      -0.0277893000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14106
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+5.9229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                2775
_reflns_number_total             3843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02697h2.cif
_cod_data_source_block           20160820d1-3
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-23
;
_cod_original_cell_volume        2200.4(8)
_cod_database_code               7043985
_chemical_oxdiff_formula         'C H O N Cd'
_chemical_oxdiff_usercomment     st
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C11-C10
 1.54 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O1W(H1WA,H1WB)
5.b Ternary CH refined with riding coordinates:
 C10(H10)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
5.e Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.328
_oxdiff_exptl_absorpt_empirical_full_min 0.457