Solvent-driven azide-induced mononuclear discrete versus one-dimensional polymeric aromatic möbius cadmium(II) complexes of N4 helical ligand
Akbari Afkhami, Farhad; Mahmoudi, Ghodrat; Gurbanov, Atash V.; Zubkov, Fedor Ivanovich; Qu, Fengrui; Gupta, Arunava; Safin, Damir; Dalton Trans.  (2017) –; doi:10.1039/C7DT02952G

data_7044396
_publ_section_title
;
 Solvent-driven azide-induced mononuclear discrete versus one-dimensional
 polymeric aromatic m\"obius cadmium(II) complexes of N4 helical ligand
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02952G
_journal_year                    2017
_chemical_formula_moiety         'C28 H24 Cd3 N24'
_chemical_formula_sum            'C28 H24 Cd3 N24'
_chemical_formula_weight         1033.91
_chemical_name_common            FA10
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-23 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                111.3920(10)
_cell_angle_beta                 92.1840(10)
_cell_angle_gamma                94.0280(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9122(3)
_cell_length_b                   14.7168(5)
_cell_length_c                   15.1730(5)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.0399
_cell_measurement_theta_min      2.2963
_cell_volume                     1844.04(11)
_computing_cell_refinement       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_data_collection       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_data_reduction        'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Shelrick, 2015)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70672
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.076
_diffrn_reflns_theta_min         1.445
_diffrn_source                   'fine focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         10789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.7484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10026
_reflns_number_total             10789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02952g2.cif
_cod_data_source_block           FA10_0m_a
_cod_database_code               7044396
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              57768