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_7004188
_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            'C46 H76 Cu N6 O16'
_chemical_formula_weight         1032.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.650(5)
_cell_angle_beta                 87.789(6)
_cell_angle_gamma                85.646(5)
_cell_formula_units_Z            1
_cell_length_a                   9.9944(7)
_cell_length_b                   10.4356(6)
_cell_length_c                   13.1263(10)
_cell_measurement_temperature    100
_cell_volume                     1346.47(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19981
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             551
_exptl_crystal_size_max          0.673
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.204
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.4256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                6083
_reflns_number_total             6863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803854f.txt
_cod_data_source_block           Cu4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7004188