Preparation, crystal structure, and magnetic properties of a copper hydroxy salt with diamond chain magnetic network
Yoneyama, Shota; Kodama, Takeshi; Kikuchi, Koichi; Fujii, Yutaka; Kikuchi, Hikomitsu; Fujita, Wataru; CrystEngComm 16 (2014) 10385–; doi:10.1039/C4CE01642D

data_7218310
_publ_section_title
;
 Preparation, crystal structure, and magnetic properties of a copper
 hydroxy salt with diamond chain magnetic network
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              10385
_journal_paper_doi               10.1039/C4CE01642D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C16 H26 Cu3 O16 S2'
_chemical_formula_sum            'C16 H26 Cu3 O16 S2'
_chemical_formula_weight         729.13
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.596(9)
_cell_angle_beta                 91.516(6)
_cell_angle_gamma                100.966(10)
_cell_formula_units_Z            2
_cell_length_a                   5.712(4)
_cell_length_b                   8.741(6)
_cell_length_c                   27.100(16)
_cell_measurement_reflns_used    2432
_cell_measurement_temperature    250
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.00
_cell_volume                     1314.8(15)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 14.706
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7958
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.635
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             738.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0536P)^2^+1.3299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                2925
_reflns_number_total             4439
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4ce01642d3.cif
_cod_data_source_block           130917f1
_cod_depositor_comments
'Adding full bibliography for 7218309--7218310.cif.'
_cod_database_code               7218310