Two Cu2 and Zn2 Metallamacrocycles Featuring a Novel Extended π-Conjugated Carbazole Bridge
Alok Ranjan Paital; A-Qing Wu; Guo-Cong Guo; Guillem Aromí; Jordi Ribas-Ariño; Debashis Ray; Inorganic Chemistry 46 (2007) 2947–2949; doi:10.1021/ic062109z

data_4307629
_publ_contact_author_address
;Debashis Ray 
 Department of Chemistry
 Indian Institute of Technology
 Kharagpur-721302
 India
;
_publ_contact_author_email       dray@chem.iitkgp.ernet.in
_publ_contact_author_fax         91-3222-255303
_publ_contact_author_name        'Dr. Debashis Ray'
_publ_contact_author_phone       03222-283324
_publ_section_title
;
Two Cu2 and Zn2 Metallamacrocycles Featuring a Novel Extended \p-Conjugated
Carbazole Bridge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2947
_journal_page_last               2949
_journal_paper_doi               10.1021/ic062109z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C52 H32 N6 O11 Zn2'
_chemical_formula_weight         1047.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                109.06(3)
_cell_angle_beta                 103.68(5)
_cell_angle_gamma                98.82(4)
_cell_formula_units_Z            2
_cell_length_a                   11.423(10)
_cell_length_b                   14.241(12)
_cell_length_c                   18.88(2)
_cell_measurement_reflns_used    9563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.13
_cell_volume                     2730(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_sigmaI/netI    0.1826
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20033
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.2580
_refine_ls_R_factor_gt           0.1617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+12.6259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2986
_refine_ls_wR_factor_ref         0.3619
_reflns_number_gt                4829
_reflns_number_total             9563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062109z-file002.cif
_cod_data_source_block           h
_cod_original_cell_volume        2731(4)
_cod_database_code               4307629