Dinuclear Copper(I) Complexes with Hexaaza Macrocyclic Dinucleating Ligands: Structure and Dynamic Properties
Miquel Costas; Raul Xifra; Antoni Llobet; Miquel Solà; Juvencio Robles; Teodor Parella; Helen Stoeckli-Evans; Markus Neuburger; Inorganic Chemistry 42 (2003) 4456–4468; doi:10.1021/ic0261833

data_4313856
_publ_contact_author
;
Prof. Antoni Llobet,
Departament de Quimica
Universitat de Girona
Campus Montilivi
E-17071 Girona. Spain 
tel. int+34-972.418.262 (Research Office)
fax int+34-972.418.150
;
_publ_contact_author_email       'antoni.llobet@udg.es '
_publ_section_title
;
 Dinuclear Copper(I) Complexes with Hexaaza Macrocyclic Dinucleating
 Ligands: Structure and Dynamic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4456
_journal_page_last               4468
_journal_paper_doi               10.1021/ic0261833
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C32 H50 Cu2 N6 O2 * 2ClO4 * 2H2O'
_chemical_formula_sum            'C32 H54 Cl2 Cu2 N6 O12'
_chemical_formula_weight         912.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             97-12-14
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 95.31(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.973(2)
_cell_length_b                   14.744(4)
_cell_length_c                   18.374(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      23
_cell_measurement_theta_min      14
_cell_volume                     4038.9(13)
_diffrn_ambient_temperature      193
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6433
_diffrn_reflns_theta_max         77.50
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        6.12
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.07
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       ' cube '
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.0783
_refine_ls_number_parameters     487
_refine_ls_number_reflns         3350
_refine_ls_R_factor_obs          0.0588
_refine_ls_shift/esd_max         0.017472
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0613
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_observed          3350
_reflns_number_total             6113
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic0261833si20030317_074129_1.cif
_cod_data_source_block           CCDC190909
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'monoclinic ' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4039(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C32 H54 Cl2 Cu2 N6 O12'
_cod_database_code               4313856