Synthetic, Crystallographic, and Computational Study of Copper(II) Complexes of Ethylenediaminetetracarboxylate Ligands
Zoran D. Matović; Vesna D. Miletić; Marina Ćendić; Auke Meetsma; Petra J. van Koningsbruggen; Robert J. Deeth; Inorganic Chemistry 52 (2013) 1238–1247; doi:10.1021/ic301609t

data_4333651
_publ_contact_author_address
;
  Crystal Structure Center, Chemical Physics,
  Zernike Institute for Advanced Materials,
  University of Groningen,
  Nijenborgh 4,
  NL-9747 AG Groningen, The Netherlands.
;
_publ_contact_author_email       A.Meetsma@rug.nl
_publ_contact_author_fax         '+31 50 3634441'
_publ_contact_author_name
;
  Drs. A. Meetsma
;
_publ_contact_author_phone       '+31 50 3634368'
_publ_section_title
;
 Synthetic, Crystallographic, and Computational Study of Copper(II)
 Complexes of Ethylenediaminetetracarboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1238
_journal_page_last               1247
_journal_paper_doi               10.1021/ic301609t
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C13 H18 Ba Cu N2 O8, 8(H2 O)'
_chemical_formula_sum            'C13 H34 Ba Cu N2 O16'
_chemical_formula_weight         675.29
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_audit_creation_date             '2012-09-10   7:12:07'
_audit_creation_method
;
 PLATON <TABLE ACC> option    (version :: 260511)
 SHELXL97-2 & Manual Editing 
;
_audit_update_record
;
 First refinement :  '2006-04-21  12:23:22'
 2012-09-10     updated : H in riding mode
;
_cell_angle_alpha                101.056(1)
_cell_angle_beta                 108.737(1)
_cell_angle_gamma                95.195(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0778(4)
_cell_length_b                   11.8362(5)
_cell_length_c                   11.9806(5)
_cell_measurement_reflns_used    9337
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.24
_cell_volume                     1180.29(9)
_computing_cell_refinement       'SAINT-Plus, (Bruker, 2001)'
_computing_data_collection       'SMART, (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus, (Bruker, 2001)'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 2006) 
 PLATON (Spek, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
;
  Bruker Smart Apex; CCD area detector 
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_detector
;
  CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10786
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  0.4953
_exptl_absorpt_correction_T_min  0.4069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001))'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       Block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0174P)^2^+1.8242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                5496
_reflns_number_total             5613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic301609t_si_003.cif
_cod_data_source_block           global
_cod_database_code               4333651
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    8.0