Control of structure, stability and catechol oxidase activity of copper(II) complexes by the denticity of tripodal platforms
Matyuska, Ferenc; Nagy, Nora V.; Benyei, Attila; Gajda, Tamás; New J. Chem. 41 (2017) 11647–11660; doi:10.1039/C7NJ02013A

data_7056541
_publ_section_title
;
 Control of structure, stability and catechol oxidase activity of
 copper(II) complexes by the denticity of tripodal platforms
;
_journal_issue                   20
_journal_name_full               'New J. Chem.'
_journal_page_first              11647
_journal_page_last               11660
_journal_paper_doi               10.1039/C7NJ02013A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C18H30CuN10, 2(ClO4)'
_chemical_formula_sum            'C18 H30 Cl2 Cu N10 O8'
_chemical_formula_weight         648.96
_chemical_name_systematic
'(tris[2-(5-pyrazolylmethyl)aminoethyl]amine-N,N',N",N'",N"")-copper(II) diperchlorate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-02 deposited with the CCDC.
2017-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.2190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1341(13)
_cell_length_b                   9.4399(6)
_cell_length_c                   17.6883(14)
_cell_measurement_reflns_used    44302
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      3.12
_cell_volume                     2544.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
 scan:  N=1,PHI=180.0,CHI=30.0,OMEGA=20.0,220.0,5.0,COUPLE=0.00                
 scan:  N=2,PHI=90.0,CHI=40.0,OMEGA=20.0,220.0,5.0,COUPLE=0.00                 
 scan:  N=3,PHI=0.0,CHI=15.0,OMEGA=25.0,225.0,5.0,COUPLE=0.00                  
 scan:  N=4,PHI=180.0,CHI=0.0,OMEGA=25.0,225.0,5.0,COUPLE=0.00                 
 scan:  N=5,PHI=0.0,CHI=30.0,OMEGA=25.0,225.0,5.0,COUPLE=0.00                  
 Orientation Matrix:
    UB11  0.0016 UB12 -0.0220 UB13 -0.0546
    UB21  0.0652 UB22 -0.0107 UB23  0.0315
    UB31 -0.0071 UB32 -0.1031 UB33  0.0084
    Matrix type: 'd*Trek'
;
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74390
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.115
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.7893
_exptl_absorpt_correction_T_min  0.4286
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002

;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+4.0365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4124
_reflns_number_total             4660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02013a2.cif
_cod_data_source_block           header
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7056541
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              3683