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_4304199
_publ_section_title
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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         '4(C20 H38 Cu2 N2 Na O13), 2(H2 O), 4(N O3)'
_chemical_formula_sum            'C80 H156 Cu8 N12 Na4 O66'
_chemical_formula_weight         2942.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.631(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.4289(3)
_cell_length_b                   14.3925(6)
_cell_length_c                   17.9428(7)
_cell_measurement_reflns_used    9128
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3173.3(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24592
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.8122
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'de Meulenaer & Tompa (1965)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blue
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5558
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0638
_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^)+(0.1145P)^2^+9.9595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                4486
_reflns_number_total             5558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701669x-file001_3.cif
_cod_data_source_block           structure_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' 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 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304199