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_7031845
_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         'C73 H107 Cu N13 O6'
_chemical_formula_sum            'C73 H107 Cu N13 O6'
_chemical_formula_weight         1326.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.592(4)
_cell_angle_beta                 89.648(3)
_cell_angle_gamma                66.674(3)
_cell_formula_units_Z            1
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_cell_length_b                   13.0591(7)
_cell_length_c                   15.0888(6)
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_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      18.86
_cell_measurement_theta_min      2.41
_cell_volume                     1850.00(15)
_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 0.916
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1733
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_number            55237
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.376
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.8432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             713
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
The unit cell contains 1 Pyridine and 2 Water molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. ;
;
_refine_diff_density_max         0.983
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0892P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                3926
_reflns_number_total             6999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01467g2.cif
_cod_data_source_block           Cupy(1)i13431
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1850.00(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031845