Ambient-pressure molecular superconductor with a superlattice containing layers of tris(oxalato)rhodate enantiomers and 18-crown-6.
Martin, Lee; Morritt, Alexander L.; Lopez, Jordan R.; Akutsu, Hiroki; Nakazawa, Yasuhiro; Imajo, Shusaku; Ihara, Yoshihiko; Inorganic chemistry  (2017) –; doi:10.1021/acs.inorgchem.6b02708

data_4345006
_publ_section_title
;
 Ambient-pressure molecular superconductor with a superlattice containing
 layers of tris(oxalato)rhodate enantiomers and 18-crown-6.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02708
_journal_year                    2017
_chemical_formula_moiety
'2(C10 H8 S8), C6 O12 Rh, C12 H24 O6, H2 O, 2(H4 N)'
_chemical_formula_sum            'C38 H50 N2 O19 Rh S16'
_chemical_formula_weight         1454.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2016-02-05
_audit_creation_method           'by CrystalStructure 4.2'
_cell_angle_alpha                86.383(3)
_cell_angle_beta                 82.411(4)
_cell_angle_gamma                64.325(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2970(5)
_cell_length_b                   11.2532(4)
_cell_length_c                   27.4339(11)
_cell_measurement_reflns_used    24813
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.99
_cell_volume                     2839.9(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2013/4 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27162
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.387
_diffrn_reflns_theta_min         3.004
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1490.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.20
_refine_diff_density_min         -1.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12671
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0441P)^2^+12.1923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11421
_reflns_number_total             12671
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic6b02708_si_001.cif
_cod_data_source_block           global
_cod_database_code               4345006
_shelxl_version_number           2013-4
_shelx_res_checksum              97834
_shelx_hkl_checksum              80942