Synthesis, Structures, And Magnetic Behavior of New Anionic Copper(II) Sulfate Aggregates and Chains
Andrew D. Burrows; Mary F. Mahon; Viorica M. Sebestyen; Yanhua Lan; Annie K. Powell; Inorganic Chemistry 51 (2012) 10983–10989; doi:10.1021/ic301478x

data_4330671
_publ_contact_author_address
;Department of Chemistry,
University of Bath,
Claverton Down,
Bath,
UK
BA2 7AY
;
_publ_contact_author_name        'Andrew D. Burrows'
_publ_section_title
;
 Synthesis, Structures, And Magnetic Behavior of New Anionic Copper(II)
 Sulfate Aggregates and Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10983
_journal_page_last               10989
_journal_paper_doi               10.1021/ic301478x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C14 H46 Cu6 N6 O28 S6'
_chemical_formula_weight         1320.17
_chemical_name_systematic
; 
 ? 
;
_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                106.496(1)
_cell_angle_beta                 104.593(1)
_cell_angle_gamma                105.935(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5880(2)
_cell_length_b                   10.6840(3)
_cell_length_c                   12.8170(3)
_cell_measurement_reflns_used    42097
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1012.49(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally 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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15974
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    3.505
_exptl_absorpt_correction_T_max  0.6085
_exptl_absorpt_correction_T_min  0.4915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            tabloid
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_description       green
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0357P)^2^+0.9892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                3823
_reflns_number_total             4615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301478x_si_002_2.cif
_cod_data_source_block           k09adb10
_cod_original_cell_volume        1012.49(4)
_cod_database_code               4330671