Synthesis, structure, and preliminary magnetic studies of unprecedented hexacopper(II) barrel clusters with spin ground state S= 3
Li-Yan Wang; Satoshi Igarashi; Yasuhiko Yukawa; Yoshimasa Hoshino; Olivier Roubeau; Guillem Aromí; Richard E. P. Winpenny; Dalton Trans.  (2003) 2318–2324; doi:10.1039/b212494g

data_7012634
_publ_section_title
;
 Synthesis, structure, and preliminary magnetic studies of
 unprecedented hexacopper(II) barrel clusters with spin ground state S=
 3
;
_journal_issue                   11
_journal_name_full               'Dalton Trans.'
_journal_page_first              2318
_journal_page_last               2324
_journal_paper_doi               10.1039/b212494g
_journal_year                    2003
_chemical_formula_moiety         'Na Cu6 (C5 H8 N O2)8,5(Cl O4),C H4 O, H2 O'
_chemical_formula_sum            'C41 H70 Cl5 Cu6 N8 Na O38'
_chemical_formula_weight         1864.57
_chemical_name_common
;
octa(prolinato)hexacopper(II)-
sodium perchrolate methanol water solvate
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      79
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_sites_solution_primary     'Patterson methods'
_atom_sites_solution_secondary   'Fourier difference'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.708(1)
_cell_length_b                   13.708
_cell_length_c                   18.078(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     3397.0(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3397
_diffrn_reflns_theta_full        32.54
_diffrn_reflns_theta_max         32.54
_diffrn_standards_decay_%        5.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1892.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details noref
_refine_ls_abs_structure_Flack   noref
_refine_ls_extinction_coef       0.0004(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     259
_refine_ls_number_reflns         1838
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.0579
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00093|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                1838
_reflns_number_total             3177
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b212494g.txt
_cod_data_source_block           '[Na{Cu~6~(pro)~8~}](ClO~4~)~5~.MeOH.H~2~O'
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_exptl_cryst_f_000' replaced with '_exptl_crystal_F_000'
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 
;
_cod_original_cell_volume        3397.1(6)
_cod_original_formula_sum        'C41 H70 Cl5 Cu6 N8 Na O38 '
_cod_database_code               7012634