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_7004191
_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            'C72 H68 Cu2 N2 O18 P2'
_chemical_formula_weight         1438.32
_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                86.504(5)
_cell_angle_beta                 66.668(5)
_cell_angle_gamma                70.169(5)
_cell_formula_units_Z            1
_cell_length_a                   11.9672(7)
_cell_length_b                   12.2783(7)
_cell_length_c                   12.6196(7)
_cell_measurement_temperature    100
_cell_volume                     1595.89(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30298
_diffrn_reflns_theta_full        31.12
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+1.2840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                7616
_reflns_number_total             8424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803854f.txt
_cod_data_source_block           Cu7
_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_cell_volume        1595.89(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004191