High pressure studies of hydroxo-bridged Cu(II) dimers.
Prescimone, Alessandro; Sanchez-Benitez, Javier; Kamenev, Konstantin K.; Moggach, Stephen A.; Warren, John E.; Lennie, Alistair R.; Murrie, Mark; Parsons, Simon; Brechin, Euan K.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 113–123; doi:10.1039/b918287j

data_7024542
_publ_section_title
;
 High pressure studies of hydroxo-bridged Cu(II) dimers.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              113
_journal_page_last               123
_journal_paper_doi               10.1039/b918287j
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'Alessandro Prescimone'
_chemical_formula_moiety
'[Cu2(OH)2(H2O)2(tmen)2][Cu2(OH)2(H2O)(tmen)2][ClO4]4'
_chemical_formula_sum            'C24 H74 Cl4 Cu4 N8 O23'
_chemical_formula_weight         1238.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'From ambient pressure structure'
_audit_creation_date             09-07-14
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                62.486(12)
_cell_angle_beta                 81.394(7)
_cell_angle_gamma                69.543(11)
_cell_formula_units_Z            2
_cell_length_a                   11.0214(10)
_cell_length_b                   14.705(3)
_cell_length_c                   16.0463(18)
_cell_measurement_reflns_used    6228
_cell_measurement_temperature    300
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2
_cell_volume                     2160.8(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_pressure         2500000
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.470
_diffrn_measured_fraction_theta_max 0.424
_diffrn_measurement_device       'Bruker SMART APEX-II on Station 9.8, SRS'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.48690
_diffrn_reflns_av_R_equivalents  0.098
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14618
_diffrn_reflns_theta_full        11.927
_diffrn_reflns_theta_max         15.694
_diffrn_reflns_theta_min         0.980
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9903
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         1150
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.003051
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0630
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0567
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -9
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1150
_reflns_number_total             2633
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1060
_oxford_refine_ls_scale          0.3593(16)
_oxford_reflns_number_all        1929
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'cu2006 in P-1'
_cod_data_source_file            b918287j.txt
_cod_data_source_block           cu2006
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2160.9(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7024542