Coordination polymers derived from alkali metal complexes of redox-active ligands
Bazyakina, Natalia L.; Moskalev, Mikhail V.; Cherkasov, Anton V.; Makarov, Valentin M.; Fedushkin, Igor L.; CrystEngComm 24 (2022) 2297–2304; doi:10.1039/D1CE01698A

data_7244654
_publ_section_title
;
 Coordination polymers derived from alkali metal complexes of redox-active
 ligands
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2297
_journal_page_last               2304
_journal_paper_doi               10.1039/D1CE01698A
_journal_volume                  24
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C46 H48 Li N4'
_chemical_formula_sum            'C46 H48 Li N4'
_chemical_formula_weight         663.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7085(8)
_cell_length_b                   12.4030(6)
_cell_length_c                   32.0285(14)
_cell_measurement_reflns_used    5406
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      64.1690
_cell_measurement_theta_min      2.7330
_cell_volume                     7829.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a'
_computing_data_collection       'CrysAlisPro 1.171.40.67a'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku OD SuperNova (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            31124
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.759
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a. Empirical absorption correction using spherical
harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 3260 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.00119(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL 2018/3'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         13320
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0883
_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^)+(0.0487P)^2^+13.8545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2116
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                10118
_reflns_number_total             13320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01698a2.cif
_cod_data_source_block           CU-4427
_cod_database_code               7244654
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              51002
_shelx_hkl_checksum              8351