Molecular conductors from bis(ethylenedithio)tetrathiafulvalene with tris(oxalato)rhodate
Martin, Lee; Morritt, Alexander L.; Lopez, Jordan R.; Nakazawa, Yasuhiro; Akutsu, Hiroki; Imajo, Shusaku; Ihara, Yoshihiko; Zhang, Bin; Zhang, Yan; Guo, Yanjun; Dalton Trans.  (2017) –; doi:10.1039/C7DT00881C

data_7043590
_publ_section_title
;
 Molecular conductors from bis(ethylenedithio)tetrathiafulvalene with
 tris(oxalato)rhodate
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00881C
_journal_year                    2017
_chemical_formula_moiety         'C53 H41 N2 O12 Rh1 S32'
_chemical_formula_sum            'C53 H41 N2 O12 Rh S32'
_chemical_formula_weight         2026.93
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-03-09 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.43833(16)
_cell_length_b                   19.6739(3)
_cell_length_c                   35.9215(6)
_cell_measurement_reflns_used    19469
_cell_measurement_temperature    292
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     7376.9(2)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      292
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            60469
_diffrn_reflns_theta_full        25.120
_diffrn_reflns_theta_max         28.225
_diffrn_reflns_theta_min         2.901
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0478
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0021881
_refine_ls_shift/su_mean         0.0002867
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ +48.89P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1280
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1280
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              47
_reflns_limit_l_min              0
_reflns_number_gt                6297
_reflns_number_total             8368
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0596
_oxford_refine_ls_scale          0.924(3)
_oxford_reflns_number_all        6481
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7dt00881c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        7376.92(13)
_cod_original_sg_symbol_H-M      'P b c n '
_cod_original_formula_sum        'C53 H41 N2 O12 Rh1 S32'
_cod_database_code               7043590