Effects of appended hydroxyl groups and ligand chain length on copper coordination and oxidation activity
Jehdaramarn, Attawit; Pornsuwan, Soraya; Chumsaeng, Phongnarin; Phomphrai, Khamphee; Sangtrirutnugul, Preeyanuch; New Journal of Chemistry 42 (2018) 654–; doi:10.1039/C7NJ03113K

data_7056758
_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/[\s^2^(Fo^2^)+(0.0247P)^2^+0.6242P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_res_checksum              74551