#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:41:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/67/7056758.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_7056758
loop_
_publ_author_name
'Jehdaramarn, Attawit'
'Pornsuwan, Soraya'
'Chumsaeng, Phongnarin'
'Phomphrai, Khamphee'
'Sangtrirutnugul, Preeyanuch'
_publ_section_title
;
 Effects of appended hydroxyl groups and ligand chain length on copper
 coordination and oxidation activity
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              654
_journal_paper_doi               10.1039/C7NJ03113K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C16 H20 Cl4 Cu2 N4 O2'
_chemical_formula_weight         569.26
_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   mixed
_audit_update_record
;
2017-11-21 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.284(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.087(3)
_cell_length_b                   8.894(3)
_cell_length_c                   16.147(6)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      36.3846
_cell_measurement_theta_min      2.6255
_cell_volume                     998.1(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74076
_diffrn_reflns_theta_full        36.45
_diffrn_reflns_theta_max         36.45
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.929
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0247P)²+0.6242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                4508
_reflns_number_total             4863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj03113k2.cif
_cod_data_source_block           KPPC_PS_CuClPyet01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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 

 Adding full bibliography for 7056758--7056759.cif.
;
_cod_original_cell_volume        998.1(6)
_cod_database_code               7056758
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
Cu Cu1 0.25753(2) 0.42519(2) 0.49198(2) 0.01027(3) Uani d . . 1
C C1 0.47656(14) 0.22405(11) 0.63029(6) 0.01292(14) Uani d . . 1
H H1 0.5322 0.3109 0.6564 0.016 Uiso calc U R 1
C C5 0.27692(13) 0.10795(10) 0.51864(6) 0.01103(13) Uani d . . 1
Cl Cl1 0.43230(3) 0.57694(2) 0.59114(2) 0.01206(4) Uani d . . 1
Cl Cl2 0.09446(3) 0.62460(3) 0.42315(2) 0.01468(4) Uani d . . 1
C C2 0.52330(15) 0.08559(11) 0.66965(6) 0.01522(16) Uani d . . 1
H H2 0.6078 0.0808 0.7215 0.018 Uiso calc U R 1
O O1 0.20045(13) 0.19314(11) 0.24537(5) 0.02151(16) Uani d . . 1
C C7 -0.01303(14) 0.29466(12) 0.33106(6) 0.01474(16) Uani d . . 1
H H7A -0.0954 0.38 0.3358 0.018 Uiso calc U R 1
H H7B -0.0942 0.2073 0.3156 0.018 Uiso calc U R 1
H H9 0.141(3) 0.154(2) 0.2054(13) 0.037(5) Uiso d . . 1
N N1 0.11530(11) 0.26809(10) 0.41198(5) 0.01172(12) Uani d . . 1
N N2 0.35465(11) 0.23559(9) 0.55641(5) 0.01032(12) Uani d . . 1
C C3 0.44304(15) -0.04448(11) 0.63106(7) 0.01507(16) Uani d . . 1
H H3 0.4724 -0.1376 0.6566 0.018 Uiso calc U R 1
C C4 0.31731(14) -0.03381(11) 0.55324(6) 0.01400(15) Uani d . . 1
H H4 0.2622 -0.1193 0.5254 0.017 Uiso calc U R 1
C C8 0.10263(15) 0.32530(12) 0.26325(6) 0.01670(17) Uani d . . 1
H H8A 0.0173 0.3595 0.2123 0.02 Uiso calc U R 1
H H8B 0.1955 0.4043 0.282 0.02 Uiso calc U R 1
C C6 0.14694(13) 0.13296(11) 0.43772(6) 0.01251(14) Uani d . . 1
H H6 0.0887 0.0525 0.4058 0.015 Uiso calc U R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N2 Cu1 N1 80.26(4)
N2 Cu1 Cl1 92.81(3)
N1 Cu1 Cl1 173.07(2)
N2 Cu1 Cl2 169.55(2)
N1 Cu1 Cl2 94.81(4)
Cl1 Cu1 Cl2 92.05(3)
N2 C1 C2 122.01(9)
N2 C1 H1 119.0
C2 C1 H1 119.0
N2 C5 C4 123.20(9)
N2 C5 C6 113.89(8)
C4 C5 C6 122.91(8)
C3 C2 C1 119.54(9)
C3 C2 H2 120.2
C1 C2 H2 120.2
C8 O1 H9 109.3(15)
N1 C7 C8 110.24(8)
N1 C7 H7A 109.6
C8 C7 H7A 109.6
N1 C7 H7B 109.6
C8 C7 H7B 109.6
H7A C7 H7B 108.1
C6 N1 C7 118.90(8)
C6 N1 Cu1 113.99(7)
C7 N1 Cu1 127.10(7)
C1 N2 C5 118.29(8)
C1 N2 Cu1 128.18(7)
C5 N2 Cu1 113.48(7)
C2 C3 C4 118.90(9)
C2 C3 H3 120.6
C4 C3 H3 120.6
C5 C4 C3 118.06(9)
C5 C4 H4 121.0
C3 C4 H4 121.0
O1 C8 C7 110.61(9)
O1 C8 H8A 109.5
C7 C8 H8A 109.5
O1 C8 H8B 109.5
C7 C8 H8B 109.5
H8A C8 H8B 108.1
N1 C6 C5 118.31(8)
N1 C6 H6 120.8
C5 C6 H6 120.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1 N2 2.0296(10)
Cu1 N1 2.0316(9)
Cu1 Cl1 2.2678(6)
Cu1 Cl2 2.2834(6)
C1 N2 1.3330(12)
C1 C2 1.3955(14)
C1 H1 0.93
C5 N2 1.3538(12)
C5 C4 1.3860(14)
C5 C6 1.4609(14)
C2 C3 1.3825(15)
C2 H2 0.93
O1 C8 1.4226(14)
O1 H9 0.78(2)
C7 N1 1.4579(13)
C7 C8 1.5153(15)
C7 H7A 0.97
C7 H7B 0.97
N1 C6 1.2770(13)
C3 C4 1.3942(15)
C3 H3 0.93
C4 H4 0.93
C8 H8A 0.97
C8 H8B 0.97
C6 H6 0.93
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N2 C1 C2 C3 0.63(15)
C8 C7 N1 C6 -100.65(11)
C8 C7 N1 Cu1 78.89(10)
C2 C1 N2 C5 -0.89(14)
C2 C1 N2 Cu1 176.56(7)
C4 C5 N2 C1 0.30(14)
C6 C5 N2 C1 -179.44(8)
C4 C5 N2 Cu1 -177.51(7)
C6 C5 N2 Cu1 2.75(10)
C1 C2 C3 C4 0.23(15)
N2 C5 C4 C3 0.53(14)
C6 C5 C4 C3 -179.76(9)
C2 C3 C4 C5 -0.77(15)
N1 C7 C8 O1 68.82(11)
C7 N1 C6 C5 179.57(8)
Cu1 N1 C6 C5 -0.03(11)
N2 C5 C6 N1 -1.85(13)
C4 C5 C6 N1 178.41(9)
