#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:14:45 +0200 (mar 06 de oct de 2020) $
#$Revision: 257776 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/94/7059420.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059420
loop_
_publ_author_name
'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'
_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'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2015-03-08
_audit_creation_method
'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; Macíček & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_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       ω/2θ
_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
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_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
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 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
_exptl_crystal_size_min          0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0187P)²+0.3348P] where P=(Fo²+2Fc²)/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 > 2σ(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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
CU1 Cu 0.0752 -0.0744 0.8705 1.000 8 c ? d Uani ?
CL1 Cl 0.1792 0.0780 0.6826 1.000 8 c ? d Uani ?
O1 O 0.0718 0.0261 0.8651 1.000 8 c ? d Uani ?
O2 O 0.1634 0.1099 0.8239 1.000 8 c ? d Uani ?
O3 O 0.0807 -0.1738 0.8588 1.000 8 c ? d Uani ?
O4 O 0.2043 -0.2487 0.8171 1.000 8 c ? d Uani ?
O5 O 0.0324 0.1071 0.6990 1.000 8 c ? d Uani ?
O6 O 0.1647 0.0059 0.6780 1.000 8 c ? d Uani ?
O7 O 0.3055 0.0942 0.7124 1.000 8 c ? d Uani ?
O8 O 0.2121 0.1089 0.6408 1.000 8 c ? d Uani ?
O9 O 0.1809 0.2499 0.6959 1.000 8 c ? d Uani ?
O10 O 0.4400 0.2468 0.7239 1.000 8 c ? d Uani ?
O11 O 0.3998 0.2483 0.6481 1.000 8 c ? d Uani ?
O12 O 0.3457 0.3460 0.6893 1.000 8 c ? d Uani ?
O13 O 0.0124 0.1925 0.5646 1.000 8 c ? d Uani ?
O14 O -0.2432 0.1622 0.5807 1.000 8 c ? d Uani ?
O15 O -0.1880 0.2233 0.5173 1.000 8 c ? d Uani ?
O16 O -0.1140 0.1098 0.5218 1.000 8 c ? d Uani ?
O17 O 0.3570 0.1732 0.5545 1.000 8 c ? d Uani ?
C1 C 0.1521 0.0488 0.8325 1.000 8 c ? d Uani ?
N1 N 0.2861 -0.0797 0.9190 1.000 8 c ? d Uani ?
N2 N -0.0663 -0.0811 0.9233 1.000 8 c ? d Uani ?
N3 N 0.1534 -0.0692 0.8094 1.000 8 c ? d Uani ?
NA1 Na 0.1840 0.1823 0.7656 1.000 8 c ? d Uani ?
NA2 Na -0.0102 0.1978 0.6425 1.000 8 c ? d Uani ?
NA3 Na 0.4952 0.1465 0.6175 1.000 8 c ? d Uani ?
CL2 Cl 0.3432 0.2731 0.6891 1.000 8 c ? d Uani ?
C2 C 0.2365 -0.0043 0.8046 1.000 8 c ? d Uani ?
H2A H 0.2353 0.0100 0.7738 1.000 8 c ? d Uiso -1.20000
H2B H 0.3494 -0.0090 0.8139 1.000 8 c ? d Uiso -1.20000
C3 C 0.2504 -0.1306 0.8029 1.000 8 c ? d Uani ?
H3A H 0.3605 -0.1228 0.8137 1.000 8 c ? d Uiso -1.20000
H3B H 0.2565 -0.1415 0.7716 1.000 8 c ? d Uiso -1.20000
CL3 Cl -0.1360 0.1709 0.5453 1.000 8 c ? d Uani ?
C4 C 0.1738 -0.1890 0.8273 1.000 8 c ? d Uani ?
C5 C 0.0113 -0.0712 0.7802 1.000 8 c ? d Uani ?
H5A H -0.0578 -0.0320 0.7863 1.000 8 c ? d Uiso -1.50000
H5B H -0.0486 -0.1134 0.7852 1.000 8 c ? d Uiso -1.50000
H5C H 0.0468 -0.0695 0.7500 1.000 8 c ? d Uiso -1.50000
C6 C 0.3647 -0.1470 0.9212 1.000 8 c ? d Uani ?
H6A H 0.4258 -0.1548 0.8945 1.000 8 c ? d Uiso -1.50000
H6B H 0.2834 -0.1826 0.9243 1.000 8 c ? d Uiso -1.50000
H6C H 0.4373 -0.1482 0.9461 1.000 8 c ? d Uiso -1.50000
C7 C 0.4099 -0.0272 0.9136 1.000 8 c ? d Uani ?
H7A H 0.3588 0.0174 0.9099 1.000 8 c ? d Uiso -1.50000
H7B H 0.4749 -0.0377 0.8880 1.000 8 c ? d Uiso -1.50000
H7C H 0.4785 -0.0263 0.9394 1.000 8 c ? d Uiso -1.50000
C8 C 0.1963 -0.0660 0.9591 1.000 8 c ? d Uani ?
H8A H 0.1757 -0.0165 0.9616 1.000 8 c ? d Uiso -1.20000
H8B H 0.2613 -0.0801 0.9845 1.000 8 c ? d Uiso -1.20000
C9 C 0.0386 -0.1040 0.9597 1.000 8 c ? d Uani ?
H9A H 0.0588 -0.1535 0.9571 1.000 8 c ? d Uiso -1.20000
H9B H -0.0164 -0.0958 0.9877 1.000 8 c ? d Uiso -1.20000
C10 C -0.1940 -0.1330 0.9164 1.000 8 c ? d Uani ?
H10A H -0.2629 -0.1350 0.9421 1.000 8 c ? d Uiso -1.50000
H10B H -0.1448 -0.1777 0.9116 1.000 8 c ? d Uiso -1.50000
H10C H -0.2582 -0.1204 0.8911 1.000 8 c ? d Uiso -1.50000
C11 C -0.1443 -0.0155 0.9345 1.000 8 c ? d Uani ?
H11A H -0.2178 -0.0224 0.9589 1.000 8 c ? d Uiso -1.50000
H11B H -0.2043 0.0013 0.9093 1.000 8 c ? d Uiso -1.50000
H11C H -0.0625 0.0179 0.9426 1.000 8 c ? d Uiso -1.50000
H17B H 0.2499 0.1764 0.5608 1.000 8 c ? d Uiso 0.06503
H17A H 0.3705 0.2134 0.5395 1.000 8 c ? d Uiso 0.12770
