Synthesis, structure, and catecholase activity of bispyrazolylacetate copper(ii) complexes.
Gajewska, Małgorzata J; Ching, Wei-Min; Wen, Yuh-Sheng; Hung, Chen-Hsiung; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14726–14736; doi:10.1039/c4dt01467g

data_7031844
_publ_section_title
;
 Synthesis, structure, and catecholase activity of bispyrazolylacetate
 copper(ii) complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14726
_journal_page_last               14736
_journal_paper_doi               10.1039/c4dt01467g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C55 H102 Cu N10 O7'
_chemical_formula_sum            'C55 H102 Cu N10 O7'
_chemical_formula_weight         1079
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.3645(5)
_cell_length_b                   10.4436(2)
_cell_length_c                   18.7587(2)
_cell_measurement_reflns_used    9372
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.32
_cell_volume                     6144.57(17)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56787
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.298
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.9237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
The unit cell contains 1 Methanol molecule which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON.;
;
_refine_diff_density_max         0.611
_refine_diff_density_min         -2.328
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    fix
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1355P)^2^+5.8298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                5242
_reflns_number_total             6780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01467g2.cif
_cod_data_source_block           Cutmeda(5)i13821
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031842--7031846.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7031844