Metal/Carboxylate-Induced Versatile Structures of Nine 0D →3D Complexes with Different Fluorescent and Electrochemical Behaviors
Liu, Guo-Cheng; Lu, Xue; Li, Xiao-Wu; Wang, Xiu-Li; Xu, Na; Li, Yan; Lin, Hong-Yan; Chen, Yong-Qiang; ACS Omega 4 (2019) 17366–; doi:10.1021/acsomega.9b02124

data_4515106
_publ_section_title
;
 Metal/Carboxylate-Induced Versatile Structures of Nine 0D \\rightarrow 3D
 Complexes with Different Fluorescent and Electrochemical Behaviors
;
_journal_issue                   17
_journal_name_full               'ACS Omega'
_journal_page_first              17366
_journal_paper_doi               10.1021/acsomega.9b02124
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C41 H28 N8 Ni2 O11 S2, C4 H9 N O, 5(H2 O)'
_chemical_formula_sum            'C45 H47 N9 Ni2 O17 S2'
_chemical_formula_weight         1167.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.854(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0807(4)
_cell_length_b                   24.8681(11)
_cell_length_c                   20.3417(9)
_cell_measurement_reflns_used    5012
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.20
_cell_volume                     5038.7(4)
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0442
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29730
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_min         1.303
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9234
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0722P)^2^+7.3285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6589
_reflns_number_total             9234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b02124_si_001.cif
_cod_data_source_block           6
_cod_database_code               4515106
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              665
_shelx_hkl_checksum              67822