Syntheses, structures and electrochemistry of copper(II) salicylaldehyde/tris(3-phenylpyrazolyl)borate complexes as models for the radical copper oxidases
Halcrow, Malcolm A.; LindyChia, Li Mei; Liu, Xiaoming; McInnes, Eric J. L.; Yellowlees, Lesley J.; Mabbs, Frank E.; Scowen, Ian J.; McPartlin, Mary; Davies, John E.; Journal of the Chemical Society, Dalton Transactions  (1999) 1753–; doi:10.1039/a900741e

data_7027282
_publ_section_title
;
 Syntheses, structures and electrochemistry of copper(II)
 salicylaldehyde/tris(3-phenylpyrazolyl)borate complexes as models for the
 radical copper oxidases
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1753
_journal_paper_doi               10.1039/a900741e
_journal_year                    1999
_chemical_formula_sum            'C36 H31 B Cl2 Cu N6 O2'
_chemical_formula_weight         724.92
_chemical_name_systematic
; 
[2-Hydroxy-5-methyl-benzaldehydo][hydrido-tris-{3-phenylpyrazol-1-yl}borato] 
copper(II) dichloromethane solvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                94.71(3)
_cell_angle_beta                 90.39(2)
_cell_angle_gamma                81.77(3)
_cell_formula_units_Z            2
_cell_length_a                   12.828(3)
_cell_length_b                   13.962(7)
_cell_length_c                   9.859(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     1741.7(11)
_computing_cell_refinement       'Rigaku control software'
_computing_data_collection       'Rigaku control software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'Siemens SHELXTL (Sheldrick, 1987)'
_computing_publication_material  'Siemens SHELXTL (Sheldrick, 1987)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       'omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.2063
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5745
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        -3%
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   'semi-empirical (psi-scans)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       Block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.2173
_refine_ls_R_factor_obs          0.0735
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1045P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2489
_refine_ls_wR_factor_obs         0.1783
_reflns_number_observed          2536
_reflns_number_total             5467
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900741esup1.cif
_cod_data_source_block           mh9706/mh322
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1045P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1045P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               7027282