Synthesis and spectroscopic characterization of ternary copper(ii) complexes containing nitrogen and oxygen donors as functional mimics of catechol oxidase and phenoxazinone synthase
Ramadan, Abd El-Motaleb M.; Shaban, Shaban Y.; Ibrahim, Mohamed M.; Abdel-Rahman, Adel A.-H.; Sallam, Shehab A.; Al-Harbi, Sami A.; Omar, Walid; New Journal of Chemistry 44 (2020) 6331–6345; doi:10.1039/C9NJ06131B

data_7059420
_publ_section_title
;
 Synthesis and spectroscopic characterization of ternary copper(ii)
 complexes containing nitrogen and oxygen donors as functional mimics of
 catechol oxidase and phenoxazinone synthase
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6331
_journal_page_last               6345
_journal_paper_doi               10.1039/C9NJ06131B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C11 H25 Cl3 Cu N3 Na3 O17'
_chemical_formula_weight         710.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_audit_creation_date             2015-03-08
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'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record
;
2019-04-17 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   8.3550(17)
_cell_length_b                   19.6330(39)
_cell_length_c                   30.8290(62)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.755
_cell_measurement_theta_min      1.321
_cell_volume                     5057.0(18)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction
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XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
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_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            33098
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.755
_diffrn_reflns_theta_max         26.970
_diffrn_reflns_theta_min         1.321.978
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.9493
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_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1345
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_refine_ls_restrained_S_all      0.993
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+0.3348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1247
_reflns_number_total             5513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06131b2.cif
_cod_data_source_block           t2a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Orthorhombic' was
changed to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059420.cif.

 Adding full bibliography for 7059420.cif.
;
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               7059420