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_1558055
_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_formula_moiety         'C16 H12 N4'
_chemical_formula_sum            'C16 H12 N4'
_chemical_formula_weight         260.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 111.776(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.963(2)
_cell_length_b                   8.349(2)
_cell_length_c                   9.742(2)
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.24
_cell_volume                     601.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.493
_diffrn_reflns_theta_min         2.239
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       needle
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7449
_exptl_transmission_factor_min   0.5033
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1225
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                965
_reflns_number_total             1225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr01503b2.cif
_cod_data_source_block           yelloworgc_a
_cod_depositor_comments
'Adding full bibliography for 1558055--1558057.cif.'
_cod_original_cell_volume        601.5(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1558055
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              43979