Synthesis, structure, magnetic properties and aqueous solution characterization of p-hydroquinone and phenol iminodiacetate copper(ii) complexes
Stylianou, Marios; Drouza, Chryssoula; Viskadourakis, Zacharias; Giapintzakis, John; Keramidas, Anastasios D.; Dalton Transactions  (2008) 6188–6204; doi:10.1039/b803854f

data_7004193
_publ_section_title
;
 Synthesis, structure, magnetic properties and aqueous solution
 characterization of p-hydroquinone and phenol iminodiacetate
 copper(ii) complexes
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6188
_journal_page_last               6204
_journal_paper_doi               10.1039/b803854f
_journal_year                    2008
_chemical_formula_sum            'C22 H18 Cu2 K N2 Na O22'
_chemical_formula_weight         851.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.122(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7363(6)
_cell_length_b                   15.9304(12)
_cell_length_c                   22.977(3)
_cell_measurement_temperature    100
_cell_volume                     3137.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31738
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1634P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                3437
_reflns_number_total             5568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803854f.txt
_cod_data_source_block           Cu9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7004193