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_7024541
_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][ClO4]2'
_chemical_formula_sum            'C12 H38 Cl2 Cu2 N4 O12'
_chemical_formula_weight         628.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'From ambient pressure structure'
_audit_creation_date             09-07-13
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 108.311(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5255(4)
_cell_length_b                   14.4578(5)
_cell_length_c                   11.1416(4)
_cell_measurement_reflns_used    3198
_cell_measurement_temperature    300
_cell_measurement_theta_max      16
_cell_measurement_theta_min      3
_cell_volume                     1150.85(8)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         1200000
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.716
_diffrn_measured_fraction_theta_max 0.570
_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  0.071
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11994
_diffrn_reflns_theta_full        15.278
_diffrn_reflns_theta_max         20.370
_diffrn_reflns_theta_min         1.634
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.86
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1156
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.1248
_refine_ls_shift/su_max          0.000138
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.89 0.697 1.11 -0.463 -0.213
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1804
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1472
_reflns_limit_h_max              8
_reflns_limit_h_min              -7
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1156
_reflns_number_total             2004
_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   0.1248
_oxford_refine_ls_scale          0.925(8)
_oxford_reflns_number_all        1971
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'cu2005 in P2(1)/c'
_cod_data_source_file            b918287j.txt
_cod_data_source_block           cu2005
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C12 H38 Cl2 Cu2 N4 O12.00'
_cod_database_code               7024541