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_7218309
_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_sum            'C16 H26 Cu3 O16 S2'
_chemical_formula_weight         729.11
_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                71.148(14)
_cell_angle_beta                 79.669(17)
_cell_angle_gamma                76.292(15)
_cell_formula_units_Z            4
_cell_length_a                   9.523(5)
_cell_length_b                   14.450(6)
_cell_length_c                   20.410(9)
_cell_measurement_temperature    250(2)
_cell_volume                     2566(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16164
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.701
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_correction_T_min  0.4114
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         8741
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                4311
_reflns_number_total             8741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01642d1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7218309--7218310.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218309