Structural diversity of cadmium coordination polymers based on an extended anilate-type ligand
Trofimova, Olesya Yu.; Meshcheryakova, Irina N.; Druzhkov, Nikolai O.; Ershova, Irina V.; Maleeva, Arina V.; Cherkasov, Anton V.; Yakushev, Ilya A.; Dorovatovskii, Pavel V.; Aysin, Rinat R.; Piskunov, Alexandr V.; CrystEngComm 26 (2024) 3077–3087; doi:10.1039/D4CE00272E

data_7248580
_publ_section_title
;
 Structural diversity of cadmium coordination polymers based on an
 extended anilate-type ligand
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3077
_journal_page_last               3087
_journal_paper_doi               10.1039/D4CE00272E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C53 H70 Cd N6 O6'
_chemical_formula_weight         999.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.759(3)
_cell_angle_beta                 113.190(3)
_cell_angle_gamma                103.711(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4450(12)
_cell_length_b                   15.1029(14)
_cell_length_c                   15.5578(15)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.65
_cell_volume                     2559.9(4)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30652
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.453
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         11662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0328P)^2^+2.7103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9316
_reflns_number_total             11662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00272e2.cif
_cod_data_source_block           cdqnphnprdipy_2
_cod_depositor_comments
'Adding full bibliography for 7248579--7248584.cif.'
_cod_database_code               7248580
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              98321