Voltage clustering in redox-active ligand complexes: mitigating electronic communication through choice of metal ion.
Zarkesh, Ryan A.; Ichimura, Andrew S.; Monson, Todd C.; Tomson, Neil C.; Anstey, Mitchell R.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9962–9969; doi:10.1039/c6dt00422a

data_7038840
_publ_section_title
;
 Voltage clustering in redox-active ligand complexes: mitigating
 electronic communication through choice of metal ion.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9962
_journal_page_last               9969
_journal_paper_doi               10.1039/c6dt00422a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C84 H72 Cr N6, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C88 H78 Cr F18 N8 P3'
_chemical_formula_weight         1734.49
_chemical_melting_point          ?
_chemical_name_common            'tris(dmp-BIAN)Cr tri-PF6'
_chemical_name_systematic
'tri(N,N'-bis(3,5-dimethylphenylimino)acenaphthenequinone) chromium tri(hexafluorophosphate)'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_audit_update_record
;
2016-01-19 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3501(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5848(3)
_cell_length_b                   21.1661(4)
_cell_length_c                   23.1949(4)
_cell_measurement_reflns_used    32069
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.5230
_cell_measurement_theta_min      2.9840
_cell_volume                     8140.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2358
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0131398000
_diffrn_orient_matrix_UB_12      0.0311932000
_diffrn_orient_matrix_UB_13      -0.0062510000
_diffrn_orient_matrix_UB_21      0.0388512000
_diffrn_orient_matrix_UB_22      0.0075436000
_diffrn_orient_matrix_UB_23      -0.0101614000
_diffrn_orient_matrix_UB_31      -0.0121863000
_diffrn_orient_matrix_UB_32      -0.0096341000
_diffrn_orient_matrix_UB_33      -0.0281657000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            241245
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.763
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             3572
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Slow diffusion of diethyl ether into a saturated MeCN solution of the complex'
_exptl_crystal_size_max          0.2877
_exptl_crystal_size_mid          0.2116
_exptl_crystal_size_min          0.1607
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         14357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+11.2528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11548
_reflns_number_total             14357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00422a2.cif
_cod_data_source_block           raz01194c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'n/a' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038837--7038842.cif.
;
_cod_database_code               7038840
_shelxl_version_number           2014-3
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C16(H16),
 C18(H18), C22(H22), C24(H24), C26(H26), C32(H32), C33(H33), C34(H34), C36(H36),
  C37(H37), C38(H38), C42(H42), C44(H44), C46(H46), C50(H50), C52(H52),
 C54(H54), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C70(H70),
  C72(H72), C74(H74), C78(H78), C80(H80), C82(H82)
3.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C4S(H4SA,H4SB,H4SC), C2S(H2SA,H2SB,H2SC)
;
_shelx_res_checksum              1754