A cobalt sulfide cluster-based catholyte for aqueous flow battery applications
Freeman, Matthew B.; Wang, Le; Jones, Daniel S.; Bejger, Christopher M.; Journal of Materials Chemistry A 6 (2018) 21927–; doi:10.1039/C8TA05788E

data_7237161
_publ_section_title
;
 A cobalt sulfide cluster-based catholyte for aqueous flow battery
 applications
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              21927
_journal_paper_doi               10.1039/C8TA05788E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C36 H76 Co6 N18 P6 S8, 4(Cl)'
_chemical_formula_sum            'C36 H76 Cl4 Co6 N18 P6 S8'
_chemical_formula_weight         1750.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_Int_Tables_number      64
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-06-10 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1218(19)
_cell_length_b                   10.7247(9)
_cell_length_c                   24.0502(17)
_cell_measurement_reflns_used    230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.29
_cell_volume                     5963.8(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device_type  'Angilent Gemini Diffractometor'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10020
_diffrn_reflns_theta_full        24.9998
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    2.301
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     opaque
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.8875
_exptl_crystal_description       prism
_exptl_crystal_F_000             3465.7419
_refine_diff_density_max         1.0851
_refine_diff_density_min         -1.1790
_refine_diff_density_rms         0.2534
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.1869
_refine_ls_goodness_of_fit_ref   1.0052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0052
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0572P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                2027
_reflns_number_total             2694
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8ta05788e2.cif
_cod_data_source_block           UNCC_Co6S8_PTA6
_cod_database_code               7237161
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2. Others
 Fixed Sof: H11a(0.5) H11b(0.5)
3.a Ternary CH refined with riding coordinates:
 N23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24a,H24b), C23(H23a,H23b), C22(H22a,H22b), C13(H13a,H13b), C14(H14a,
 H14b), C21(H21a,H21b), C11(H11a,H11b), C25(H25a,H25b), C26(H26a,H26b),
 C12(H12a,H12b)
;
_olex2_submission_special_instructions 'No special instructions were received'