A new route for the syntheses of coordination polymers using magnetic influence: syntheses, crystal structures and fluorescence properties.
Guan, Lei; Wang, Ying; Jin, Hongzhe; Yin, Pengpeng; IUCrJ 10 (2023) –; doi:10.1107/S2052252523007650

data_1569900
_publ_section_title
;
 A new route for the syntheses of coordination polymers using magnetic
 influence: syntheses, crystal structures and fluorescence properties.
;
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252523007650
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         '2(C18 H12 N3 Zn0.5), C14 H8 N2 O6, 8(H2 O)'
_chemical_formula_sum            'C50 H48 N8 O14 Zn'
_chemical_formula_weight         1050.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.676(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1895(10)
_cell_length_b                   14.8309(9)
_cell_length_c                   22.4020(15)
_cell_measurement_reflns_used    8395
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      31.5000
_cell_measurement_theta_min      1.9880
_cell_volume                     4709.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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   -115.00  65.00   1.00    5.00    --  -25.00  45.00   0.00  180
  2  \w   -115.00  35.00   1.00    5.00    --  -25.00  45.00  90.00  150
  3  \w   -115.00   5.00   1.00    5.00    --  -25.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0020231000
_diffrn_orient_matrix_UB_12      -0.0419995000
_diffrn_orient_matrix_UB_13      -0.0150292000
_diffrn_orient_matrix_UB_21      -0.0200283000
_diffrn_orient_matrix_UB_22      0.0202162000
_diffrn_orient_matrix_UB_23      -0.0263302000
_diffrn_orient_matrix_UB_31      0.0458435000
_diffrn_orient_matrix_UB_32      0.0106838000
_diffrn_orient_matrix_UB_33      -0.0092062000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1405
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.987
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00074(8)
_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   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9636
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0302P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5147
_reflns_number_total             9636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ed5029.cif
_cod_data_source_block           compound_7
_cod_database_code               1569900
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.931
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O13-H13B = O13-H13A
 0.85 with sigma of 0.01
 H13B-H13A
 1.45 with sigma of 0.01
 O7-H7B = O7-H7A
 0.85 with sigma of 0.01
 H7B-H7A
 1.45 with sigma of 0.01
 H10A-H10B
 1.45 with sigma of 0.01
 O10-H10B
 0.85 with sigma of 0.01
 H14A-H14B
 1.45 with sigma of 0.01
 O14-H14A = O14-H14B
 0.85 with sigma of 0.01
3.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B), O12(H12A,H12B)
3.b Free rotating group:
 H8A(H8B), H11A(H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C36(H36),
 C40(H40), C41(H41), C43(H43), C45(H45), C48(H48), C49(H49)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O6(H6A)
;
_shelx_res_checksum              49378
_shelx_hkl_checksum              51456
_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 1.408
_oxdiff_exptl_absorpt_empirical_full_min 0.791