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_7044395
_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         'C29 H28 Cd N12 O, C H4 O'
_chemical_formula_sum            'C30 H32 Cd N12 O2'
_chemical_formula_weight         705.07
_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-2014/7
_audit_update_record
;
2017-07-23 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.002(3)
_cell_angle_beta                 94.287(4)
_cell_angle_gamma                91.342(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8020(1)
_cell_length_b                   10.3207(1)
_cell_length_c                   15.5967(2)
_cell_measurement_reflns_used    3023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      2
_cell_volume                     1568.92(3)
_computing_cell_refinement       'CrysAlis PRO (Agilen, 2014)'
_computing_data_collection       'CrysAlis PRO (Agilen, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilen, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Agilent Supernova, Atlas CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29281
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.271
_diffrn_reflns_theta_min         19.741
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.979
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0267P)^2^+1.8386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5576
_reflns_number_total             5582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02952g2.cif
_cod_data_source_block           4
_cod_database_code               7044395
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.305
_shelx_estimated_absorpt_t_max   0.615
_shelx_res_checksum              92394