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_7027284
_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            'C41 H34 B Cu N7 O'
_chemical_formula_weight         715.10
_chemical_name_systematic
; 
[N-Phenyl-2-hydroxy-5-methylbenzaldimino][hydrido-tris-{3-phenylpyrazol-1-yl}-
borato]copper(II) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.412(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.680(2)
_cell_length_b                   18.890(3)
_cell_length_c                   15.5439(14)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      4.72
_cell_volume                     3489.4(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7514
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.6460
_exptl_absorpt_correction_T_min  0.3946
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_obs          0.0483
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1302
_refine_ls_wR_factor_obs         0.1038
_reflns_number_observed          3712
_reflns_number_total             6149
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900741esup1.cif
_cod_data_source_block           si261/mh316
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0547P)^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^)+(0.0547P)^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_cell_volume        3489.4(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027284