Four new Zn(ii) and Cd(ii) coordination polymers using two amide-like aromatic multi-carboxylate ligands: synthesis, structures and lithium‒selenium batteries application
Cheng, Qiuxia; Qin, Luzhu; Ke, Chunxian; Zhou, Jianen; Lin, Jia; Lin, Xiaoming; Zhang, Gang; Cai, Yuepeng; RSC Advances 9 (2019) 14750–; doi:10.1039/C9RA02163A

data_7232783
_publ_section_title
;
 Four new Zn(ii) and Cd(ii) coordination polymers using two amide-like
 aromatic multi-carboxylate ligands: synthesis, structures and
 lithium--selenium batteries application
;
_journal_issue                   26
_journal_name_full               'RSC Advances'
_journal_page_first              14750
_journal_paper_doi               10.1039/C9RA02163A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C60 H51 N6 O23 Zn4'
_chemical_formula_weight         1485.54
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-07-11 deposited with the CCDC.    2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.335(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1033(4)
_cell_length_b                   22.4179(3)
_cell_length_c                   17.5597(3)
_cell_measurement_reflns_used    6483
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      64.9390
_cell_measurement_theta_min      4.8900
_cell_volume                     7098.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_number            11424
_diffrn_reflns_point_group_measured_fraction_full 0.589
_diffrn_reflns_point_group_measured_fraction_max 0.624
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.047
_diffrn_reflns_theta_min         4.905
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47676
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         7548
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0995P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0.286
_reflns_Friedel_fraction_full    0.262
_reflns_Friedel_fraction_max     0.278
_reflns_number_gt                6817
_reflns_number_total             7548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra02163a2.cif
_cod_data_source_block           3
_cod_original_cell_volume        7098.1(2)
_cod_database_code               7232783
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.845
_shelxl_version_number           2014-3
_shelx_res_checksum              78768