Cubes on a string: a series of linear coordination polymers with cubane-like nodes and dicarboxylate linkers.
Deville, Claire; Folkjær, Mads; Reinholdt, Peter; Hvid, Mathias S.; Lamagni, Paolo; Borup, Kasper; Sun, Zhaozong; Lauritsen, Jeppe Vang; McKee, Vickie; Jensen, Kirsten M Ø; Lock, Nina; Nanoscale 12 (2020) 11601–11611; doi:10.1039/d0nr01503b

data_1558057
_publ_section_title
;
 Cubes on a string: a series of linear coordination polymers with
 cubane-like nodes and dicarboxylate linkers.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              11601
_journal_page_last               11611
_journal_paper_doi               10.1039/d0nr01503b
_journal_volume                  12
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C72 H56 Co4 N16 O8, C8 H4 O4, 2( H2 O), [+ 8 (C3 H7 N O), 6 (H2 O)]'
_chemical_formula_sum            'C80 H64 Co4 N16 O14'
_chemical_formula_weight         1709.19
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_Hall           'P 4n 2n'
_space_group_name_H-M_alt        'P 42 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5696(2)
_cell_length_b                   19.5696(2)
_cell_length_c                   26.6481(4)
_cell_measurement_reflns_used    51054
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      25.4690
_cell_measurement_theta_min      2.4680
_cell_volume                     10205.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector_area_resol_mean 10.3590
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            215057
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       cube
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.67060
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 3271 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9018
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0578P)^2^+10.1580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8254
_reflns_number_total             9018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr01503b2.cif
_cod_data_source_block           tetr_sq
_cod_depositor_comments
'Adding full bibliography for 1558055--1558057.cif.'
_cod_original_cell_volume        10205.4(3)
_cod_database_code               1558057
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              33544
_shelx_fab_checksum              13810