Synthesis of a Bodipy [2]Catenane using the Chemistry of Bis(dipyrrinato)metal Complexes
Nişanci, Bilal; Sahinoglu, Sinem; Tuner, Esra; Arık, Mustafa; Kani, İbrahim; DASTAN, ARIF; Bozdemir, Özgür Altan; Chem. Commun.  (2017) –; doi:10.1039/C7CC07021G

data_7120795
_publ_section_title
;
 Synthesis of a Bodipy [2]Catenane using the Chemistry of
 Bis(dipyrrinato)metal Complexes
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07021G
_journal_year                    2017
_chemical_formula_sum            'C66 H70 N4 O12 Zn'
_chemical_formula_weight         1176.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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-97
_audit_update_record
;
2017-05-23 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.94(5)
_cell_angle_beta                 107.83(5)
_cell_angle_gamma                106.54(4)
_cell_formula_units_Z            4
_cell_length_a                   18.408(10)
_cell_length_b                   18.785(11)
_cell_length_c                   19.624(8)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      15.25
_cell_measurement_theta_min      2.29
_cell_volume                     5901(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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      108(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2157
_diffrn_reflns_av_sigmaI/netI    0.1565
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            310713
_diffrn_reflns_theta_full        28.58
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         29539
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.3462
_refine_ls_R_factor_gt           0.1840
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+48.0169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3056
_refine_ls_wR_factor_ref         0.3937
_reflns_number_gt                11830
_reflns_number_total             29539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc07021g2.cif
_cod_data_source_block           kani494_0m_a
_cod_depositor_comments
;

2018-02-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C132 H140 N8 O24 Zn2'
_cod_original_formula_weight         2353.26
_cod_original_formula_units_Z            2
_cod_original_cell_volume        5901(5)
_cod_database_code               7120795