Synthesis, crystal structures and luminescence properties of Zn(ii) and Cd(ii) coordination compounds assembled from flexible bis(quinolyl) ligands with symmetrical spacers: the influence of coordinated anions
Zhang, Guoqiang; Pan, Rongkai; Liu, Shenggui; Chen, Huihui; CrystEngComm 26 (2024) 6627–6639; doi:10.1039/D4CE00768A

data_7249521
_publ_section_title
;
 Synthesis, crystal structures and luminescence properties of Zn(ii) and
 Cd(ii) coordination compounds assembled from flexible bis(quinolyl)
 ligands with symmetrical spacers: the influence of coordinated anions
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6627
_journal_page_last               6639
_journal_paper_doi               10.1039/D4CE00768A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C45 H30 Cl N15 O2 S3 Zn3, 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C51 H46 Cl N17 O5 S3 Zn3'
_chemical_formula_weight         1304.883
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2jcswl
_audit_creation_date             2024-05-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-21 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.7991(10)
_cell_angle_beta                 100.6327(10)
_cell_angle_gamma                105.3980(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8129(2)
_cell_length_b                   13.7036(3)
_cell_length_c                   22.6169(4)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.52
_cell_measurement_theta_min      3.61
_cell_volume                     2826.55(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53843
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9994
_diffrn_reflns_theta_full        66.5994
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         2.03
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.475
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1563 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8583.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             1329.137
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.6561
_refine_diff_density_min         -1.0993
_refine_diff_density_rms         0.1116
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             21.8022
_refine_ls_goodness_of_fit_ref   1.0418
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    83
_refine_ls_number_parameters     725
_refine_ls_number_reflns         10003
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.0408
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+6.5703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                9067
_reflns_number_total             10003
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00768a2.cif
_cod_data_source_block           cu_221108a_0m
_cod_depositor_comments
'Adding full bibliography for 7249521--7249527.cif.'
_cod_database_code               7249521
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
2.a Riding coordinates:
 O5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), N10(H10), C31(H31), N4(H4), C26(H26), C27(H27), C8(H8), C35(H35),
 C15(H15), C33(H33), C10(H10a), C41(H41), C24(H24), C28(H28), C7(H7), C29(H29),
 C40(H40), C39(H39), C2(H2), C36(H36), C20(H20), C3(H3), C38(H38), C14(H14),
 C6(H6), C5(H5), C17(H17), C18(H18), C12(H12), C19(H19), C48(H48), C51(H51)
2.c Idealised Me refined as rotating group:
 C49(H49a,H49b,H49c), C50(H50a,H50b,H50c), C47(H47a,H47b,H47c), C46(H46a,H46b,
 H46c)
;
_olex2_submission_special_instructions 'No special instructions were received'