#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:55:23 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233374 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/58/7235837.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_7235837
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            'C27 H30 Cr N3 O6'
_chemical_formula_weight         544.54
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 114.351(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7622(16)
_cell_length_b                   15.3268(3)
_cell_length_c                   14.8815(11)
_cell_measurement_reflns_used    34219
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.30
_cell_volume                     2651.9(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69181
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  0.7702
_exptl_absorpt_correction_T_min  0.5377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
    Higashi, T. (1995). Program for Absorption Correction. 
    Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0354
_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)+(0.0681P)²+0.9487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                4520
_reflns_number_total             4837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta06622g2.cif
_cod_data_source_block           jas116
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      P2(1)/c
_cod_database_code               7235837
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.47592(2) 0.679947(18) 0.32941(2) 0.01500(13) Uani 1 1 d .
O1 O 0.46354(11) 0.80693(9) 0.33354(10) 0.0212(3) Uani 1 1 d .
O2 O 0.31187(11) 0.67498(8) 0.24693(11) 0.0194(3) Uani 1 1 d .
O3 O 0.44572(11) 0.67239(8) 0.44736(11) 0.0201(3) Uani 1 1 d .
O4 O 0.47576(10) 0.55179(9) 0.32725(9) 0.0180(3) Uani 1 1 d .
O5 O 0.64153(11) 0.68803(8) 0.40948(10) 0.0188(3) Uani 1 1 d .
O6 O 0.50582(11) 0.68470(8) 0.21072(11) 0.0194(3) Uani 1 1 d .
N1 N 0.13851(18) 0.97839(14) 0.08003(16) 0.0391(5) Uani 1 1 d .
N2 N 0.05726(16) 0.54904(14) 0.32061(16) 0.0389(5) Uani 1 1 d .
N3 N 0.89587(16) 0.80508(13) 0.22979(16) 0.0347(5) Uani 1 1 d .
C1 C 0.37205(17) 0.85249(12) 0.30971(14) 0.0191(4) Uani 1 1 d .
C2 C 0.25879(18) 0.82110(12) 0.25962(17) 0.0224(4) Uani 1 1 d .
C3 C 0.23574(16) 0.73413(13) 0.22727(14) 0.0203(4) Uani 1 1 d .
C4 C 0.38114(15) 0.61430(12) 0.46093(15) 0.0194(4) Uani 1 1 d .
C5 C 0.35099(15) 0.53497(12) 0.40837(14) 0.0183(4) Uani 1 1 d .
C6 C 0.40464(15) 0.50603(12) 0.34838(14) 0.0182(4) Uani 1 1 d .
C7 C 0.72359(16) 0.68294(11) 0.38155(16) 0.0190(4) Uani 1 1 d .
C8 C 0.70946(16) 0.67071(11) 0.28385(15) 0.0185(4) Uani 1 1 d .
C9 C 0.60115(16) 0.67588(11) 0.20315(15) 0.0179(4) Uani 1 1 d .
C10 C 0.39272(19) 0.94685(13) 0.33915(18) 0.0296(5) Uani 1 1 d .
H10A H 0.4754 0.9569 0.3760 0.044 Uiso 1 1 calc R
H10B H 0.3525 0.9617 0.3807 0.044 Uiso 1 1 calc R
H10C H 0.3638 0.9835 0.2799 0.044 Uiso 1 1 calc R
C11 C 0.15898(18) 0.88502(13) 0.23287(17) 0.0273(5) Uani 1 1 d .
H11A H 0.0873 0.8522 0.2195 0.033 Uiso 1 1 calc R
H11B H 0.1731 0.9243 0.2895 0.033 Uiso 1 1 calc R
C12 C 0.14442(17) 0.93722(14) 0.14619(17) 0.0278(5) Uani 1 1 d .
C13 C 0.11478(17) 0.70365(15) 0.16616(17) 0.0283(5) Uani 1 1 d .
H13A H 0.1167 0.6440 0.1430 0.042 Uiso 1 1 calc R
H13B H 0.0786 0.7424 0.1093 0.042 Uiso 1 1 calc R
H13C H 0.0703 0.7046 0.2064 0.042 Uiso 1 1 calc R
C14 C 0.33924(17) 0.63610(14) 0.53857(16) 0.0259(4) Uani 1 1 d .
H14A H 0.3796 0.6880 0.5749 0.039 Uiso 1 1 calc R
H14B H 0.3543 0.5869 0.5843 0.039 Uiso 1 1 calc R
H14C H 0.2564 0.6477 0.5073 0.039 Uiso 1 1 calc R
C15 C 0.25934(16) 0.47921(12) 0.42124(16) 0.0220(4) Uani 1 1 d .
H15A H 0.2624 0.4191 0.3981 0.026 Uiso 1 1 calc R
H15B H 0.2745 0.4764 0.4920 0.026 Uiso 1 1 calc R
C16 C 0.14429(17) 0.51644(14) 0.36475(16) 0.0266(5) Uani 1 1 d .
C17 C 0.38227(17) 0.41556(12) 0.30453(16) 0.0250(4) Uani 1 1 d .
H17A H 0.4306 0.4053 0.2687 0.038 Uiso 1 1 calc R
H17B H 0.3011 0.4102 0.2590 0.038 Uiso 1 1 calc R
H17C H 0.4006 0.3724 0.3574 0.038 Uiso 1 1 calc R
C18 C 0.84236(17) 0.69290(14) 0.46309(17) 0.0255(5) Uani 1 1 d .
H18A H 0.8361 0.7096 0.5242 0.038 Uiso 1 1 calc R
H18B H 0.8844 0.7382 0.4451 0.038 Uiso 1 1 calc R
H18C H 0.8838 0.6374 0.4729 0.038 Uiso 1 1 calc R
C19 C 0.81570(17) 0.65726(14) 0.26348(17) 0.0250(4) Uani 1 1 d .
H19A H 0.8757 0.6278 0.3208 0.030 Uiso 1 1 calc R
H19B H 0.7959 0.6186 0.2055 0.030 Uiso 1 1 calc R
C20 C 0.86208(16) 0.73979(14) 0.24473(16) 0.0249(5) Uani 1 1 d .
C21 C 0.59130(19) 0.67300(12) 0.09850(16) 0.0230(4) Uani 1 1 d .
H21A H 0.5109 0.6819 0.0526 0.034 Uiso 1 1 calc R
H21B H 0.6176 0.6161 0.0859 0.034 Uiso 1 1 calc R
H21C H 0.6390 0.7191 0.0891 0.034 Uiso 1 1 calc R
C22 C 0.2377(2) 0.89382(18) 0.5204(2) 0.0442(6) Uani 1 1 d .
H22A H 0.2711 0.8377 0.5396 0.053 Uiso 1 1 calc R
C23 C 0.1268(3) 0.9019(2) 0.4478(2) 0.0506(7) Uani 1 1 d .
H23A H 0.0834 0.8514 0.4178 0.061 Uiso 1 1 calc R
C24 C 0.0801(2) 0.9842(2) 0.4193(2) 0.0533(8) Uani 1 1 d .
H24A H 0.0039 0.9900 0.3702 0.064 Uiso 1 1 calc R
C25 C 0.1430(2) 1.0575(2) 0.4616(2) 0.0471(7) Uani 1 1 d .
H25A H 0.1110 1.1137 0.4406 0.057 Uiso 1 1 calc R
C26 C 0.2530(2) 1.04942(17) 0.53465(19) 0.0398(6) Uani 1 1 d .
H26A H 0.2968 1.0999 0.5642 0.048 Uiso 1 1 calc R
C27 C 0.2988(2) 0.96702(17) 0.5644(2) 0.0399(6) Uani 1 1 d .
H27A H 0.3736 0.9612 0.6160 0.048 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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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
O2 Cr1 O3 90.28(6)
O2 Cr1 O1 88.79(5)
O3 Cr1 O1 88.99(6)
O2 Cr1 O5 178.05(6)
O3 Cr1 O5 91.17(6)
O1 Cr1 O5 89.93(5)
O2 Cr1 O6 89.52(6)
O3 Cr1 O6 178.72(5)
O1 Cr1 O6 92.27(6)
O5 Cr1 O6 89.06(6)
O2 Cr1 O4 87.53(5)
O3 Cr1 O4 87.48(5)
O1 Cr1 O4 174.89(6)
O5 Cr1 O4 93.83(5)
O6 Cr1 O4 91.25(5)
C1 O1 Cr1 127.67(12)
C3 O2 Cr1 129.74(12)
C4 O3 Cr1 124.10(13)
C6 O4 Cr1 122.55(12)
C7 O5 Cr1 128.48(13)
C9 O6 Cr1 128.65(13)
O1 C1 C2 125.45(17)
O1 C1 C10 114.47(17)
C2 C1 C10 120.07(17)
C3 C2 C1 121.91(17)
C3 C2 C11 119.04(18)
C1 C2 C11 118.88(17)
O2 C3 C2 124.38(17)
O2 C3 C13 114.41(17)
C2 C3 C13 121.20(17)
O3 C4 C5 123.79(19)
O3 C4 C14 115.04(17)
C5 C4 C14 121.17(17)
C6 C5 C4 122.17(17)
C6 C5 C15 120.29(16)
C4 C5 C15 117.51(18)
O4 C6 C5 124.26(17)
O4 C6 C17 115.01(17)
C5 C6 C17 120.73(17)
O5 C7 C8 124.96(18)
O5 C7 C18 114.72(18)
C8 C7 C18 120.31(19)
C7 C8 C9 122.50(18)
C7 C8 C19 118.75(18)
C9 C8 C19 118.62(19)
O6 C9 C8 124.52(19)
O6 C9 C21 114.68(17)
C8 C9 C21 120.79(18)
C12 C11 C2 111.74(18)
N1 C12 C11 176.8(2)
C16 C15 C5 110.32(16)
N2 C16 C15 176.8(2)
C20 C19 C8 112.51(17)
N3 C20 C19 178.4(2)
C27 C22 C23 119.8(3)
C24 C23 C22 119.4(3)
C25 C24 C23 120.5(2)
C24 C25 C26 120.0(3)
C25 C26 C27 119.4(3)
C22 C27 C26 120.8(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cr1 O2 1.9433(14)
Cr1 O3 1.9495(15)
Cr1 O1 1.9557(14)
Cr1 O5 1.9560(14)
Cr1 O6 1.9562(16)
Cr1 O4 1.9644(14)
O1 C1 1.279(2)
O2 C3 1.272(2)
O3 C4 1.284(2)
O4 C6 1.285(2)
O5 C7 1.278(3)
O6 C9 1.274(2)
N1 C12 1.145(3)
N2 C16 1.146(3)
N3 C20 1.147(3)
C1 C2 1.410(3)
C1 C10 1.502(3)
C2 C3 1.406(3)
C2 C11 1.524(3)
C3 C13 1.507(3)
C4 C5 1.411(3)
C4 C14 1.497(3)
C5 C6 1.402(3)
C5 C15 1.523(3)
C6 C17 1.509(3)
C7 C8 1.402(3)
C7 C18 1.509(3)
C8 C9 1.411(3)
C8 C19 1.521(3)
C9 C21 1.511(3)
C11 C12 1.463(3)
C15 C16 1.473(3)
C19 C20 1.471(3)
C22 C27 1.369(4)
C22 C23 1.387(4)
C23 C24 1.385(4)
C24 C25 1.373(4)
C25 C26 1.382(4)
C26 C27 1.386(4)
