#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:55:23 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233374 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/58/7235838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7235838
loop_
_publ_author_name
'Suttil, J. A.'
'Kucharyson, J. F.'
'Escalante-Garcia, I. L.'
'Cabrera, P. J.'
'James, B. R.'
'Savinell, R. F.'
'Sanford, M. S.'
'Thompson, L. T.'
_publ_section_title
;
 Metal acetylacetonate complexes for high energy density non-aqueous redox
 flow batteries
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              7929
_journal_paper_doi               10.1039/C4TA06622G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C35 H29 Cr O6'
_chemical_formula_weight         597.58
_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
_audit_update_record
;
2014-03-20 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.4750(10)
_cell_angle_beta                 92.6810(10)
_cell_angle_gamma                112.3820(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1881(2)
_cell_length_b                   10.8140(2)
_cell_length_c                   13.9887(3)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      34.51
_cell_measurement_theta_min      2.30
_cell_volume                     1415.84(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX1'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω 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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            87026
_diffrn_reflns_theta_full        37.08
_diffrn_reflns_theta_max         37.08
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_correction_T_min  0.9436
_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            green
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         14372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0523P)²+0.5887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                10727
_reflns_number_total             14372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta06622g2.cif
_cod_data_source_block           jas342
_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/RSC/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               7235838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr1 Cr 0.783158(19) 0.566500(17) 0.310975(13) 0.01075(4) Uani 1 1 d .
O1 O 0.95082(9) 0.72235(8) 0.36642(6) 0.01267(14) Uani 1 1 d .
O2 O 0.68250(9) 0.68411(8) 0.28676(6) 0.01343(14) Uani 1 1 d .
O3 O 0.86489(9) 0.59899(8) 0.18761(6) 0.01355(14) Uani 1 1 d .
O4 O 0.61826(9) 0.41652(8) 0.24808(6) 0.01335(14) Uani 1 1 d .
O5 O 0.88185(9) 0.44570(8) 0.33350(6) 0.01347(14) Uani 1 1 d .
O6 O 0.70419(9) 0.53979(8) 0.43640(6) 0.01335(14) Uani 1 1 d .
C1 C 0.97668(11) 0.84491(11) 0.35234(8) 0.01175(17) Uani 1 1 d .
C2 C 0.88042(12) 0.89195(11) 0.30916(8) 0.01388(19) Uani 1 1 d .
H2A H 0.9135 0.9845 0.2993 0.017 Uiso 1 1 calc R
C3 C 0.73771(12) 0.81036(11) 0.27958(8) 0.01253(18) Uani 1 1 d .
C4 C 0.79958(12) 0.55806(11) 0.10377(8) 0.01262(18) Uani 1 1 d .
C5 C 0.65563(12) 0.46978(12) 0.08688(8) 0.01483(19) Uani 1 1 d .
H5A H 0.6109 0.4566 0.0237 0.018 Uiso 1 1 calc R
C6 C 0.57500(12) 0.40044(11) 0.15828(8) 0.01242(18) Uani 1 1 d .
C7 C 0.87458(12) 0.37848(11) 0.40501(8) 0.01345(18) Uani 1 1 d .
C8 C 0.79880(14) 0.38350(13) 0.48518(9) 0.0176(2) Uani 1 1 d .
H8A H 0.8018 0.3290 0.5347 0.021 Uiso 1 1 calc R
C9 C 0.71941(12) 0.46287(12) 0.49740(8) 0.01419(19) Uani 1 1 d .
C10 C 1.12421(12) 0.94125(11) 0.38479(8) 0.01246(18) Uani 1 1 d .
C11 C 1.23796(12) 0.90230(12) 0.36775(9) 0.01500(19) Uani 1 1 d .
H11A H 1.2200 0.8152 0.3371 0.018 Uiso 1 1 calc R
C12 C 1.37716(13) 0.99075(13) 0.39552(9) 0.0182(2) Uani 1 1 d .
H12A H 1.4543 0.9648 0.3825 0.022 Uiso 1 1 calc R
C13 C 1.40357(13) 1.11728(13) 0.44236(9) 0.0194(2) Uani 1 1 d .
H13A H 1.4987 1.1773 0.4616 0.023 Uiso 1 1 calc R
C14 C 1.29099(13) 1.15620(12) 0.46104(9) 0.0179(2) Uani 1 1 d .
H14A H 1.3090 1.2420 0.4940 0.021 Uiso 1 1 calc R
C15 C 1.15215(12) 1.06898(12) 0.43129(8) 0.01472(19) Uani 1 1 d .
H15A H 1.0755 1.0964 0.4426 0.018 Uiso 1 1 calc R
C16 C 0.63883(12) 0.86730(11) 0.23648(8) 0.01291(18) Uani 1 1 d .
C17 C 0.68021(13) 1.00350(13) 0.22334(10) 0.0200(2) Uani 1 1 d .
H17A H 0.7747 1.0644 0.2435 0.024 Uiso 1 1 calc R
C18 C 0.58447(14) 1.05071(13) 0.18100(11) 0.0231(3) Uani 1 1 d .
H18A H 0.6137 1.1435 0.1726 0.028 Uiso 1 1 calc R
C19 C 0.44658(13) 0.96283(13) 0.15108(10) 0.0195(2) Uani 1 1 d .
H19A H 0.3814 0.9950 0.1219 0.023 Uiso 1 1 calc R
C20 C 0.40390(13) 0.82720(13) 0.16397(10) 0.0186(2) Uani 1 1 d .
H20A H 0.3093 0.7668 0.1437 0.022 Uiso 1 1 calc R
C21 C 0.49894(12) 0.77964(12) 0.20635(9) 0.0153(2) Uani 1 1 d .
H21A H 0.4688 0.6869 0.2150 0.018 Uiso 1 1 calc R
C22 C 0.88799(12) 0.60616(11) 0.02234(8) 0.01269(18) Uani 1 1 d .
C23 C 1.01976(12) 0.71419(12) 0.04101(9) 0.01508(19) Uani 1 1 d .
H23A H 1.0481 0.7595 0.1041 0.018 Uiso 1 1 calc R
C24 C 1.10914(13) 0.75545(12) -0.03229(9) 0.0168(2) Uani 1 1 d .
H24A H 1.1977 0.8298 -0.0195 0.020 Uiso 1 1 calc R
C25 C 1.06924(13) 0.68816(12) -0.12447(9) 0.0161(2) Uani 1 1 d .
H25A H 1.1320 0.7147 -0.1739 0.019 Uiso 1 1 calc R
C26 C 0.93775(13) 0.58223(13) -0.14421(9) 0.0173(2) Uani 1 1 d .
H26A H 0.9099 0.5372 -0.2074 0.021 Uiso 1 1 calc R
C27 C 0.84695(13) 0.54222(12) -0.07131(9) 0.0158(2) Uani 1 1 d .
H27A H 0.7563 0.4709 -0.0852 0.019 Uiso 1 1 calc R
C28 C 0.42852(12) 0.29673(11) 0.13280(8) 0.01259(18) Uani 1 1 d .
C29 C 0.37628(12) 0.24170(12) 0.03822(8) 0.0157(2) Uani 1 1 d .
H29A H 0.4349 0.2711 -0.0130 0.019 Uiso 1 1 calc R
C30 C 0.23961(13) 0.14461(13) 0.01866(9) 0.0178(2) Uani 1 1 d .
H30A H 0.2052 0.1078 -0.0458 0.021 Uiso 1 1 calc R
C31 C 0.15257(13) 0.10089(13) 0.09323(9) 0.0177(2) Uani 1 1 d .
H31A H 0.0588 0.0346 0.0797 0.021 Uiso 1 1 calc R
C32 C 0.20360(13) 0.15475(13) 0.18749(9) 0.0182(2) Uani 1 1 d .
H32A H 0.1443 0.1255 0.2384 0.022 Uiso 1 1 calc R
C33 C 0.34085(12) 0.25117(12) 0.20741(9) 0.0154(2) Uani 1 1 d .
H33A H 0.3755 0.2865 0.2721 0.019 Uiso 1 1 calc R
C34 C 0.95360(14) 0.28584(12) 0.40177(9) 0.0171(2) Uani 1 1 d .
H34A H 1.0040 0.2946 0.3431 0.026 Uiso 1 1 calc R
H34B H 0.8858 0.1928 0.4019 0.026 Uiso 1 1 calc R
H34C H 1.0224 0.3098 0.4582 0.026 Uiso 1 1 calc R
C35 C 0.64665(15) 0.46326(15) 0.58835(9) 0.0213(2) Uani 1 1 d .
H35A H 0.6960 0.5493 0.6277 0.032 Uiso 1 1 calc R
H35B H 0.6490 0.3899 0.6244 0.032 Uiso 1 1 calc R
H35C H 0.5475 0.4508 0.5722 0.032 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O4 Cr1 O3 90.11(4)
O4 Cr1 O2 88.28(4)
O3 Cr1 O2 89.66(4)
O4 Cr1 O1 176.35(4)
O3 Cr1 O1 86.60(4)
O2 Cr1 O1 90.12(3)
O4 Cr1 O6 91.47(4)
O3 Cr1 O6 178.21(4)
O2 Cr1 O6 89.55(4)
O1 Cr1 O6 91.79(4)
O4 Cr1 O5 90.69(4)
O3 Cr1 O5 90.02(4)
O2 Cr1 O5 178.93(4)
O1 Cr1 O5 90.89(4)
O6 Cr1 O5 90.79(4)
C1 O1 Cr1 125.30(7)
C3 O2 Cr1 127.09(7)
C4 O3 Cr1 127.22(7)
C6 O4 Cr1 125.51(7)
C7 O5 Cr1 127.15(8)
C9 O6 Cr1 127.46(8)
O1 C1 C2 125.71(10)
O1 C1 C10 114.81(9)
C2 C1 C10 119.47(10)
C1 C2 C3 123.81(10)
O2 C3 C2 123.66(10)
O2 C3 C16 115.00(10)
C2 C3 C16 121.33(10)
O3 C4 C5 123.84(10)
O3 C4 C22 115.28(10)
C5 C4 C22 120.84(10)
C6 C5 C4 123.46(10)
O4 C6 C5 124.86(10)
O4 C6 C28 114.73(10)
C5 C6 C28 120.40(10)
O5 C7 C8 125.26(11)
O5 C7 C34 116.59(10)
C8 C7 C34 118.15(10)
C9 C8 C7 124.52(11)
O6 C9 C8 124.70(11)
O6 C9 C35 115.70(10)
C8 C9 C35 119.59(11)
C15 C10 C11 119.24(10)
C15 C10 C1 122.03(10)
C11 C10 C1 118.73(10)
C12 C11 C10 120.18(11)
C11 C12 C13 120.05(11)
C12 C13 C14 120.21(11)
C15 C14 C13 119.72(11)
C14 C15 C10 120.58(11)
C17 C16 C21 118.58(10)
C17 C16 C3 123.08(10)
C21 C16 C3 118.33(10)
C18 C17 C16 120.69(11)
C19 C18 C17 120.15(12)
C18 C19 C20 119.75(11)
C21 C20 C19 120.31(11)
C20 C21 C16 120.51(11)
C27 C22 C23 119.05(10)
C27 C22 C4 121.95(10)
C23 C22 C4 118.91(10)
C24 C23 C22 120.27(11)
C23 C24 C25 120.15(11)
C26 C25 C24 120.07(11)
C25 C26 C27 119.87(11)
C26 C27 C22 120.53(11)
C29 C28 C33 118.87(10)
C29 C28 C6 122.91(10)
C33 C28 C6 118.21(10)
C30 C29 C28 120.53(11)
C29 C30 C31 120.22(11)
C32 C31 C30 119.69(11)
C33 C32 C31 120.24(11)
C32 C33 C28 120.45(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cr1 O4 1.9471(8)
Cr1 O3 1.9497(9)
Cr1 O2 1.9525(8)
Cr1 O1 1.9594(8)
Cr1 O6 1.9605(9)
Cr1 O5 1.9626(8)
O1 C1 1.2823(13)
O2 C3 1.2776(14)
O3 C4 1.2790(13)
O4 C6 1.2878(13)
O5 C7 1.2704(14)
O6 C9 1.2810(14)
C1 C2 1.3993(16)
C1 C10 1.4901(15)
C2 C3 1.4048(16)
C3 C16 1.4937(15)
C4 C5 1.4086(16)
C4 C22 1.4869(16)
C5 C6 1.3997(16)
C6 C28 1.4918(15)
C7 C8 1.4000(17)
C7 C34 1.5049(16)
C8 C9 1.3924(17)
C9 C35 1.5026(17)
C10 C15 1.3983(16)
C10 C11 1.3996(16)
C11 C12 1.3908(17)
C12 C13 1.3918(19)
C13 C14 1.3926(19)
C14 C15 1.3897(16)
C16 C17 1.3991(16)
C16 C21 1.4000(16)
C17 C18 1.3911(18)
C18 C19 1.3849(18)
C19 C20 1.3914(18)
C20 C21 1.3880(17)
C22 C27 1.3987(16)
C22 C23 1.4002(16)
C23 C24 1.3890(17)
C24 C25 1.3916(17)
C25 C26 1.3895(17)
C26 C27 1.3911(17)
C28 C29 1.3993(16)
C28 C33 1.4008(16)
C29 C30 1.3864(16)
C30 C31 1.3937(18)
C31 C32 1.3905(18)
C32 C33 1.3885(17)
