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_4307630
_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            'C27 H20 Cl3 Cu N3 O3'
_chemical_formula_weight         604.35
_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                78.153(19)
_cell_angle_beta                 68.288(14)
_cell_angle_gamma                65.790(15)
_cell_formula_units_Z            2
_cell_length_a                   10.5504(5)
_cell_length_b                   11.837
_cell_length_c                   11.92530(10)
_cell_measurement_reflns_used    3325
_cell_measurement_temperature    3273(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.3178
_cell_volume                     1259.42(19)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      3273(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9920
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear, Rigaku 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0713
_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^)+(0.1363P)^2^+1.1402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2152
_reflns_number_gt                4631
_reflns_number_total             5666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062109z-file003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1259.43(6)
_cod_database_code               4307630