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_7027283
_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            'C37 H34 B Cl2 Cu N7 O'
_chemical_formula_weight         737.96
_chemical_name_systematic
; 
[N-methyl-2-hydroxy-5-methylbenzaldimino][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                114.02(3)
_cell_angle_beta                 93.03(3)
_cell_angle_gamma                98.48(3)
_cell_formula_units_Z            2
_cell_length_a                   12.203(3)
_cell_length_b                   13.957(5)
_cell_length_c                   11.703(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     1786.6(12)
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC7R'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7876
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        -0.8
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Block
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       Green
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.9267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1103
_reflns_number_observed          5371
_reflns_number_total             6281
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900741esup1.cif
_cod_data_source_block           mh9705/mh307
_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 
;
_cod_original_cell_volume        1786.6(11)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               7027283