Pentanuclear Ba(II) Complex of a Macrocyclic Ligand
Alberto Freiría; Rufina Bastida; M del Carmen Fernández-Fernández; Alejandro Macías; Laura Valencia; Manuel Vicente; Inorganic Chemistry 44 (2005) 930–934; doi:10.1021/ic048704n

data_4308561
_publ_contact_author_address
; Departamento de Qu\'imica Inorg\'anica
  Facultade de Qu\'imica
  Universidade de Santiago de Compostela
  15782 Santiago de Compostela, A Corun\'a
  Galicia, Spain
;
_publ_contact_author_email       qilaura@usc.es
_publ_contact_author_name        'Dra. Laura Valencia Matarranz'
_publ_section_title
;
Pentanuclear Ba(II) Complex of a Macrocyclic Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              930
_journal_page_last               934
_journal_paper_doi               10.1021/ic048704n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C78 H92 Ba5 Cl3.5 N12 O54.5'
_chemical_formula_weight         2880.41
_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'
_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                 95.540(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.649(3)
_cell_length_b                   28.644(7)
_cell_length_c                   24.366(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      11.85
_cell_volume                     11566(4)
_computing_cell_refinement       'CAD4-Express Software (Nonius, 1994)'
_computing_data_collection       'CAD4-Express Software (Nonius, 1994)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'MACH3 Enraf Nonius'
_diffrn_measurement_method       omega
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.2193
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30122
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.29
_diffrn_standards_interval_time  120
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.5885
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_type   Semiempirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5678
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1499
_refine_ls_number_reflns         29162
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.2280
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                12253
_reflns_number_total             29162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048704nsi20041103_084711.cif
_cod_data_source_block           Ba(II)_complex
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_formula_sum        'C78 H92 Ba5 Cl3.50 N12 O54.50'
_cod_database_code               4308561