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_7045238
_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            'C256 H236 Cl4 N16 Ni18.8 O54.8 S16'
_chemical_formula_weight         6171.90
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-12-22 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.0460(12)
_cell_length_b                   30.0460(12)
_cell_length_c                   21.8685(18)
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.24
_cell_volume                     19742(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            111403
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_min         1.779
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_description       block
_exptl_crystal_F_000             6346
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9043
_refine_ls_number_restraints     737
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0854P)^2^+75.2376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5729
_reflns_number_total             9043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04838f2.cif
_cod_data_source_block           hxx12_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7045237--7045238.cif.'
_cod_original_formula_sum        'C256 H236 Cl4 N16 Ni18.80 O54.80 S16'
_cod_database_code               7045238
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              51673
_shelx_fab_checksum              47566