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_7024546
_publ_section_title
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 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(bipy)2][BF4]2'
_chemical_formula_sum            'C20 H18 B2 Cu2 F8 N4 O2'
_chemical_formula_weight         647.09
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'From ambient pressure structure'
_audit_creation_date             09-07-30
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 114.240(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8135(15)
_cell_length_b                   14.810(2)
_cell_length_c                   6.1079(4)
_cell_measurement_reflns_used    1440
_cell_measurement_temperature    300
_cell_measurement_theta_max      17
_cell_measurement_theta_min      3
_cell_volume                     1056.9(2)
_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         1530000
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.675
_diffrn_measured_fraction_theta_max 0.633
_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     0.47670
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2801
_diffrn_reflns_theta_full        14.137
_diffrn_reflns_theta_max         17.453
_diffrn_reflns_theta_min         3.004
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         708
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000092
_refine_ls_structure_factor_coef Fsqd
_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:
48.9 59.9 29.3 5.86
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0638
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0638
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                609
_reflns_number_total             725
_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   0.0380
_oxford_refine_ls_scale          1.019(7)
_oxford_reflns_number_all        708
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'cubf03 in C2/m'
_cod_data_source_file            b918287j.txt
_cod_data_source_block           cubf03
_cod_depositor_comments
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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      'C 1 2/m 1 '
_cod_database_code               7024546