Evaluation of Tris-Bipyridine Chromium Complexes for Flow Battery Applications: Impact of Bipyridine Ligand Structure on Solubility and Electrochemistry.
Cabrera, Pablo J.; Yang, Xingyi; Suttil, James A.; Brooner, Rachel E. M.; Thompson, Levi T.; Sanford, Melanie S.; Inorganic chemistry 54 (2015) 10214–10223; doi:10.1021/acs.inorgchem.5b01328

data_4346356
_publ_section_title
;
 Evaluation of Tris-Bipyridine Chromium Complexes for Flow Battery
 Applications: Impact of Bipyridine Ligand Structure on Solubility and
 Electrochemistry.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10214
_journal_page_last               10223
_journal_paper_doi               10.1021/acs.inorgchem.5b01328
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
; 
 C36 H36 Cr N6 O6, 3(B F4), 0.5(C2 H3 N), 0.5(C2 H3 N) + 2(C2 H3 N) squeezed 
;
_chemical_formula_sum            'C40 H42 B3 Cr F12 N8 O6'
_chemical_formula_weight         1043.25
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                80.8460(10)
_cell_angle_beta                 77.9990(10)
_cell_angle_gamma                78.6000(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6934(7)
_cell_length_b                   13.4504(10)
_cell_length_c                   18.2111(14)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.18
_cell_volume                     2259.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52975
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
  Blessing, R. Acta Cryst. (1995) A51 33-38. 
  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area 
  detector absorption and other corrections, University of 
  Gottingen, Germany 2008. 
;
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.822
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         9989
_refine_ls_number_restraints     646
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+9.7495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                8565
_reflns_number_total             9989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01328_si_002.cif
_cod_data_source_block           pc136
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4346356