Modulating the luminescent performances on blue-emitting coordination polymers via tuning the end-solvent molecules
Hu, Hui; Zhang, Zhen-Wei; Zhang, Da-Shuai; Zhou, Xue; Ji, Hui; Zhang, Yong-Zheng; Deng, Yuchen; Geng, Longlong; Zhang, Xiuling; Lv, Chao; Wei, Rongmin; Wang, Jin-Hua; CrystEngComm 25 (2023) 3896–3903; doi:10.1039/D3CE00551H

data_7246923
_publ_section_title
;
 Modulating the luminescent performances on blue-emitting coordination
 polymers via tuning the end-solvent molecules
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3896
_journal_page_last               3903
_journal_paper_doi               10.1039/D3CE00551H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C36 H34 N2 O6 Zn, C4 H9 N O'
_chemical_formula_sum            'C40 H43 N3 O7 Zn'
_chemical_formula_weight         743.14
_chemical_name_systematic        monoclinic
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.27180(10)
_cell_length_b                   9.25150(10)
_cell_length_c                   27.9580(2)
_cell_measurement_reflns_used    13466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1480
_cell_measurement_theta_min      5.8330
_cell_volume                     3432.72(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_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    -21.00  31.00   0.50    1.00    --    0.00 -38.00 -60.00  104
  2  \w    -76.00 -36.00   0.50    1.00    --    0.00 -38.00 -60.00   80
  3  \w    -27.00  27.00   0.50    1.00    --    0.00  57.00 -60.00  108
  4  \w     37.00  85.00   0.50    1.00    --    0.00  57.00 -60.00   96
  5  \w    -28.00  59.00   0.50    1.00    --    0.00  57.00 150.00  174
  6  \w     60.00  88.00   0.50    5.00    --   98.20  82.00  90.00   56
  7  \w    128.00 187.00   0.50    5.00    --   98.20  45.00   0.00  118
  8  \w     35.00  70.00   0.50    5.00    --   98.20 -82.00 -60.00   70
  9  \w     35.00 137.00   0.50    5.00    --   98.20 -82.00 -90.00  204
 10  \w     11.00  83.00   0.50    5.00    --   98.20 -61.00 120.00  144
 11  \w     62.00 120.00   0.50    5.00    --   98.20 -82.00   0.00  116
 12  \w     88.00 114.00   0.50    5.00    --   98.20 -82.00 120.00   52
 13  \w     16.00 123.00   0.50    5.00    --   98.20 -77.00 120.00  214
 14  \w    101.00 157.00   0.50    5.00    --   98.20  82.00  90.00  112
 15  \w     92.00 118.00   0.50    5.00    --   98.20 -30.00 -60.00   52
 16  \w     94.00 134.00   0.50    5.00    --   98.20 -30.00 150.00   80
 17  \w     13.00  54.00   0.50    5.00    --   98.20 -30.00 150.00   82
 18  \w     48.00 135.00   0.50    5.00    --   98.20 -82.00-150.00  174
 19  \w     82.00 135.00   0.50    5.00    --   98.20  45.00  30.00  106
 20  \w    150.00 181.00   0.50    5.00    --   98.20  45.00  30.00   62
 21  \w     59.00  99.00   0.50    5.00    --   98.20 -82.00  90.00   80
 22  \w     82.00 108.00   0.50    5.00    --   98.20  45.00   0.00   52
 23  \w     11.00  63.00   0.50    5.00    --   98.20 -30.00 -60.00  104
 24  \w     86.00 126.00   0.50    5.00    --   98.20 -82.00 -60.00   80
 25  \w    116.00 185.00   0.50    5.00    --   98.20   0.00 -90.00  138
 26  \w     27.00  69.00   0.50    5.00    --   98.20   0.00 -90.00   84
;
_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      -0.0446858000
_diffrn_orient_matrix_UB_12      -0.0422643000
_diffrn_orient_matrix_UB_13      -0.0490278000
_diffrn_orient_matrix_UB_21      -0.1070293000
_diffrn_orient_matrix_UB_22      0.0247143000
_diffrn_orient_matrix_UB_23      0.0193731000
_diffrn_orient_matrix_UB_31      0.0047192000
_diffrn_orient_matrix_UB_32      0.1591625000
_diffrn_orient_matrix_UB_33      -0.0160426000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15553
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.429
_diffrn_reflns_theta_min         5.830
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
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    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+4.4486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                6227
_reflns_number_total             6263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00551h2.cif
_cod_data_source_block           Hui-3-DMA
_cod_depositor_comments
'Adding full bibliography for 7246923--7246925.cif.'
_cod_database_code               7246923
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.779
_shelx_estimated_absorpt_t_min   0.758
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(3)
 0.49(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00F(H00F), C00G(H00G), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00T(H00T), C00Y(H00Y), C00Z(H00Z), C013(H013),
 C014(H014), C015(H015), C01A(H01G), C01C(H01K)
3.b Idealised Me refined as rotating group:
 C008(H00A,H00B,H00C), C00V(H00D,H00E,H00H), C00X(H00I,H00J,H00L), C011(H01A,
 H01B,H01C), C012(H01O,H01P,H01Q), C016(H01R,H01S,H01T), C018(H01D,H01E,H01F),
 C01B(H01H,H01I,H01J), C01F(H01L,H01M,H01N)
;
_shelx_res_checksum              72563
_shelx_hkl_checksum              191
_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 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.864