One-dimensional single-helix coordination polymer self-assembled by a crown-ether appended-N-heteroacene radical anion.
Isoda, Kyosuke; Takahashi, Hinako; Mutoh, Yuichiro; Hoshino, Norihisa; Akutagawa, Tomoyuki; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13125–13129; doi:10.1039/c9dt02797a

data_1552128
_publ_section_title
;
 One-dimensional single-helix coordination polymer self-assembled by a
 crown-ether appended-N-heteroacene radical anion.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13125
_journal_page_last               13129
_journal_paper_doi               10.1039/c9dt02797a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C53 H70 Mg2 N6'
_chemical_formula_weight         839.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-14 deposited with the CCDC.    2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                86.539(2)
_cell_angle_beta                 79.620(2)
_cell_angle_gamma                72.556(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7134(9)
_cell_length_b                   12.8099(10)
_cell_length_c                   33.101(3)
_cell_measurement_reflns_used    4403
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.45
_cell_measurement_theta_min      2.19
_cell_volume                     5058.5(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1419
_diffrn_reflns_av_unetI/netI     0.2024
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            69207
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.103
_diffrn_reflns_theta_min         2.944
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         19989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.0741
_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^)+(0.0441P)^2^+0.3044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9256
_reflns_number_total             19989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02797a2.cif
_cod_data_source_block           Cj1355
_cod_depositor_comments
'Adding full bibliography for 1552127--1552128.cif.'
_cod_original_cell_volume        5058.6(7)
_cod_database_code               1552128
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              25593