A metal-calixarene coordination nanotube with 5-(pyrimidin-5-yl)isophthalic acid.
Hang, Xinxin; Liu, Bing; Wang, Shentang; Liu, Yunling; Liao, Wuping; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1782–1785; doi:10.1039/c7dt04838f

data_7045237
_publ_section_title
;
 A metal-calixarene coordination nanotube with
 5-(pyrimidin-5-yl)isophthalic acid.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1782
_journal_page_last               1785
_journal_paper_doi               10.1039/c7dt04838f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C60 H68 N5 Ni4 O14 S5'
_chemical_formula_weight         1478.33
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-09-28 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.714(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2812(6)
_cell_length_b                   22.1310(9)
_cell_length_c                   27.4033(12)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      44.56
_cell_measurement_theta_min      3.43
_cell_volume                     7824.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36232
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        44.610
_diffrn_reflns_theta_max         44.610
_diffrn_reflns_theta_min         2.596
_exptl_absorpt_coefficient_mu    2.783
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             3068
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.716
_exptl_transmission_factor_min   0.636
_platon_squeeze_details
;
A. L. Spek, Acta Crystallogr., 2015, C71, 9.
;
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0851P)^2^+43.0392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5297
_reflns_number_total             6169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04838f2.cif
_cod_data_source_block           hang66_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7045237--7045238.cif.'
_cod_database_code               7045237
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              67453
_shelx_fab_checksum              26765
_platon_squeeze_void_probe_radius 1.20