Crystal structure and ferromagnetic behaviour of a novel tetranuclear copper(II) complex with an open cubane-like Cu4O4 framework
Tan, Xiang Shi; Fujii, Yuki; Nukada, Ryoji; Mikuriya, Masahiro; Nakano, Yoshiharu; Journal of the Chemical Society, Dalton Transactions  (1999) 2415–; doi:10.1039/a903524i

data_7027520
_publ_section_title
;
 Crystal structure and ferromagnetic behaviour of a novel tetranuclear
 copper(II) complex with an open cubane-like Cu4O4 framework
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2415
_journal_paper_doi               10.1039/a903524i
_journal_year                    1999
_chemical_formula_sum            'C20 H54 Cl4 Cu4 N8 O21'
_chemical_formula_weight         1138.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Jun 14 12:55:40 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 109.15(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.458(5)
_cell_length_b                   11.518(3)
_cell_length_c                   19.846(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      15.0
_cell_volume                     4201.7(18)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04899
_diffrn_orient_matrix_UB_12      -0.01882
_diffrn_orient_matrix_UB_13      -0.00324
_diffrn_orient_matrix_UB_21      0.02339
_diffrn_orient_matrix_UB_22      0.02727
_diffrn_orient_matrix_UB_23      0.05017
_diffrn_orient_matrix_UB_31      -0.00354
_diffrn_orient_matrix_UB_32      -0.08025
_diffrn_orient_matrix_UB_33      0.01781
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_sigmaI/netI    0.111
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12453
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        -6.61
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.335
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2328.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.681
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     484
_refine_ls_number_reflns         3092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.1818
_refine_ls_shift/su_mean         0.0068
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                3092
_reflns_number_total             6935
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            903524isup1.cif
_cod_data_source_block           tan49_Cu(Gly-Gly-Gly)(NH2-
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        4201(1)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C20 H54 Cl4 Cu4 N8 O21 '
_cod_database_code               7027520