Study on the synthesis and host–guest luminescence properties of a novel Cd(ii)-picolinate coordination polymer
Zhang, Hongbi; Liu, Xueguang; Shao, Yongliang; Liu, Wei; Liu, Weisheng; New Journal of Chemistry 46 (2022) 4257–4261; doi:10.1039/D1NJ05048F

data_7061278
_publ_section_title
;
 Study on the synthesis and host--guest luminescence properties of a novel
 Cd(ii)-picolinate coordination polymer
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4257
_journal_page_last               4261
_journal_paper_doi               10.1039/D1NJ05048F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C14 H12 Cd2 N2 O11, 2[H2O], 2[C3H7NO]'
_chemical_formula_sum            'C20 H30 Cd2 N4 O15'
_chemical_formula_weight         791.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-01-23
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-01-26 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0648(5)
_cell_length_b                   17.3104(7)
_cell_length_c                   13.4411(5)
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.4670
_cell_measurement_theta_min      2.0830
_cell_volume                     2807.13(19)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.841
_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    -65.00 -32.00   0.50    7.61    --    3.64  -9.00 -63.00   66
  2  \w    -13.00  18.00   0.50    7.61    --    3.64 -99.00  60.00   62
  3  \w     -7.00  72.00   0.50    7.61    --    3.64  37.00-120.00  158
  4  \w     -9.00  17.00   0.50    7.61    --   -6.53 -99.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.675
_diffrn_reflns_theta_min         2.058
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.00042(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3663
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2856
_reflns_number_total             3663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05048f2.cif
_cod_data_source_block           zhanghongb_0111_auto
_cod_depositor_comments          'Adding full bibliography for 7061278.cif.'
_cod_database_code               7061278
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.774
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-H5
 0.84 with sigma of 0.01
3.a Rotating group:
 O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C4(H4)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 370 electrons were 
found in a volume of 1246\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 2[H2O], 2[C3H7NO] per Formula Unit 
which account for 400 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              5367
_shelx_fab_checksum              13426
_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
;