Metal/N-donor-induced versatile structures and properties of seven 0D →3D complexes based on dpq/dppz and O-bridged tricarboxylate: fluorescence and electrochemical behaviors
Liu, Guocheng; Liang, Shuang; Li, Qiaomin; Guo, Jiao; Xu, Na; Wang, Xiuli; Li, Yan; Chen, Baokuan; CrystEngComm 22 (2020) 1209–1219; doi:10.1039/C9CE01878F

data_7240032
_publ_section_title
;
 Metal/N-donor-induced versatile structures and properties of seven 0D
 \\rightarrow 3D complexes based on dpq/dppz and O-bridged tricarboxylate:
 fluorescence and electrochemical behaviors
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1209
_journal_page_last               1219
_journal_paper_doi               10.1039/C9CE01878F
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C72 H46 N12 Ni3 O18, 4(H2 O)'
_chemical_formula_sum            'C72 H54 N12 Ni3 O22'
_chemical_formula_weight         1615.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-08 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.910(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.9886(19)
_cell_length_b                   14.0007(7)
_cell_length_c                   15.8473(8)
_cell_measurement_reflns_used    3327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      2.42
_cell_volume                     7011.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20079
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.166
_diffrn_reflns_theta_max         25.166
_diffrn_reflns_theta_min         1.591
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0684P)^2^+9.6787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4367
_reflns_number_total             6267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01878f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7240030--7240036.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240032
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.857
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              31101