Self-templated synthesis of amide catenanes and formation of a catenane coordination polymer.
Lewis, James E. M.; Organic & biomolecular chemistry 17 (2019) 2442–2447; doi:10.1039/c9ob00107g

data_7156668
_publ_section_title
;
 Self-templated synthesis of amide catenanes and formation of a catenane
 coordination polymer.
;
_journal_issue                   9
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2442
_journal_page_last               2447
_journal_paper_doi               10.1039/c9ob00107g
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety         '2(C28 H30 N2 O6), C2 H4 Cl2'
_chemical_formula_sum            'C58 H64 Cl2 N4 O12'
_chemical_formula_weight         1080.03
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-02-01 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                71.649(4)
_cell_angle_beta                 78.938(3)
_cell_angle_gamma                75.953(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9724(3)
_cell_length_b                   17.8840(7)
_cell_length_c                   18.7581(7)
_cell_measurement_reflns_used    4405
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.2570
_cell_measurement_theta_min      4.1100
_cell_volume                     2749.60(19)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15976
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.694
_diffrn_reflns_theta_min         4.131
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         10510
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.7190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7638
_reflns_number_total             10510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob00107g2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 7156668--7156670.cif.'
_cod_original_cell_volume        2749.61(19)
_cod_database_code               7156668
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              62968