New Terpyridine-Containing Macrocycle for the Assembly of Dimeric Zn(II) and Cu(II) Complexes Coupled by Bridging Hydroxide Anions and π-Stacking Interactions
Carla Bazzicalupi; Andrea Bencini; Emanuela Berni; Antonio Bianchi; Andrea Danesi; Claudia Giorgi; Barbara Valtancoli; Carlos Lodeiro; João Carlos Lima; Fernando Pina; M. Alexandra Bernardo; Inorganic Chemistry 43 (2004) 5134–5146; doi:10.1021/ic049660l

data_4311446
_publ_contact_author_address
;
Department of Chemistry,
POlo Scientifico,
University of Florence
via della Lastruccia 3
I-50019 Sesto Fiorentino, Firenze, Italy
;
_publ_contact_author_email       andrea.bencini@unifi.it
_publ_contact_author_name        'Prof. Andrea Bencini'
_publ_section_title
;
 New Terpyridine-Containing Macrocycle for the Assembly of Dimeric Zn(II)
 and Cu(II) Complexes Coupled by Bridging Hydroxide Anions and \p-Stacking
 Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5134
_journal_page_last               5146
_journal_paper_doi               10.1021/ic049660l
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
;
(C50 H70 N16 BR CD2 5+), (Cl O4 -1)5, (H2 O)4
;
_chemical_formula_sum            'C50 H78 Br Cd2 Cl5 N16 O24'
_chemical_formula_weight         1769.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.09(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.099(9)
_cell_length_b                   19.567(5)
_cell_length_c                   24.400(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     6960(5)
_computing_cell_refinement       'BRUKER MACH3'
_computing_data_collection       'BRUKER MACH3'
_computing_data_reduction        'BRUKER MACH3'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  'BRUKER MACH3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5413
_diffrn_reflns_theta_full        19.98
_diffrn_reflns_theta_max         19.98
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        57
_diffrn_standards_interval_count 200
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                3036
_reflns_number_total             5412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049660lsi20040315_023200_2.cif
_cod_data_source_block           '[(CdLH)2(m-Br)](ClO4)5.4H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_author_adress' replaced with
'_publ_contact_author_address' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_database_code               4311446