Self-Assembled Copper(II) Coordination Polymers Derived from Aminopolyalcohols and Benzenepolycarboxylates: Structural and Magnetic Properties
Alexander M. Kirillov; Yauhen Y. Karabach; Matti Haukka; M. Fátima C. Guedes da Silva; Joaquin Sanchiz; Maximilian N. Kopylovich; Armando J. L. Pombeiro; Inorganic Chemistry 47 (2008) 162–175; doi:10.1021/ic701669x

data_4304197
_publ_section_title
;
Self-Assembled Copper(II) Coordination Polymers Derived from
Aminopolyalcohols and Benzenepolycarboxylates: Structural and Magnetic
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              162
_journal_page_last               175
_journal_paper_doi               10.1021/ic701669x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C26 H44 Cu2 N2 O10, 3.5(H2 O)'
_chemical_formula_sum            'C26 H51 Cu2 N2 O13.5'
_chemical_formula_weight         734.77
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.472(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9893(4)
_cell_length_b                   22.7320(7)
_cell_length_c                   15.0150(6)
_cell_measurement_reflns_used    49250
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.24
_cell_volume                     3394.0(2)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1d (Brandenburg, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1249
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49250
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Xprep in Shelxtl v.6.14-1 (Sheldrick, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5973
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0701P)^2^+8.1936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                4161
_reflns_number_total             5973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701669x-file001_1.cif
_cod_data_source_block           structure_2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H51 Cu2 N2 O13.50'
_cod_database_code               4304197