The electronic and solvatochromic properties of [Co(L)(bipyridine)2](+) (L = o-catecholato, o-benzenedithiolato) species: a combined experimental and computational study.
Cioncoloni, Giacomo; Senn, Hans M.; Sproules, Stephen; Wilson, Claire; Symes, Mark D.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15575–15585; doi:10.1039/c6dt02807a

data_7040605
_publ_section_title
;
 The electronic and solvatochromic properties of [Co(L)(bipyridine)2](+)
 (L = o-catecholato, o-benzenedithiolato) species: a combined experimental
 and computational study.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15575
_journal_page_last               15585
_journal_paper_doi               10.1039/c6dt02807a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C30 H28 Co N4 O2, 1(N1 O3)'
_chemical_formula_sum            'C30 H28 Co N5 O5'
_chemical_formula_weight         597.50
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-14
_audit_creation_method           'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_audit_update_record
;
2016-09-01 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   21.2619(15)
_cell_length_b                   21.2619(15)
_cell_length_c                   14.3882(10)
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.0910
_cell_measurement_theta_min      2.2120
_cell_volume                     5633.0(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b31 (Rigaku, 2014)
;
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  1  \w    -88.00  74.00   1.00  150.00    --  -16.00   0.00-180.00  162
  2  \w    -78.00  15.00   1.00  150.00    --  -16.00 -72.00-150.00   93
  3  \w    -25.00  69.00   1.00  150.00    --  -16.00  72.00 120.00   94
;
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0039971000
_diffrn_orient_matrix_UB_12      0.0286361000
_diffrn_orient_matrix_UB_13      -0.0187793000
_diffrn_orient_matrix_UB_21      0.0284028000
_diffrn_orient_matrix_UB_22      0.0251556000
_diffrn_orient_matrix_UB_23      0.0290736000
_diffrn_orient_matrix_UB_31      0.0257155000
_diffrn_orient_matrix_UB_32      0.0054746000
_diffrn_orient_matrix_UB_33      -0.0351003000
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2400
_diffrn_reflns_av_unetI/netI     0.3097
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40590
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         1.916
_diffrn_source                   'rotating anode'
_diffrn_source_current           45
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'FR-E+ SuperBright '
_diffrn_source_voltage           55.0
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_description       plate
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.2490
_refine_ls_R_factor_gt           0.1258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3299
_refine_ls_wR_factor_ref         0.4028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1325
_reflns_number_total             3339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02807a2.cif
_cod_data_source_block           2015ncs0698_sq
_cod_depositor_comments
;Adding full bibliography for 7040605.cif.

 Adding full bibliography for 7040605.cif.
;
_cod_database_code               7040605
_chemical_oxdiff_formula         'C30 H28 N5 O5 Co'
_cell_oxdiff_angle_alpha         90.083(6)
_cell_oxdiff_angle_beta          89.910(5)
_cell_oxdiff_angle_gamma         119.962(8)
_cell_oxdiff_length_a            21.2526(14)
_cell_oxdiff_length_b            21.2618(17)
_cell_oxdiff_length_c            14.3890(9)
_cell_oxdiff_measurement_reflns_used 5021
_cell_oxdiff_volume              5633.0(7)
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.99
_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. Restrained distances
 O10N-N10N = O11N-N10N = O12N-N10N
 1.239 with sigma of 0.01
 O1N_$2-N2N_$2 = O1N_$1-N2N_$2 = O2N-N2N_$2 = O1N_$2-N1N
 1.239 with sigma of 0.01
 O10N-O11N \\sim O10N-O12N \\sim O11N-O12N
 with sigma of 0.02
3. Restrained planarity
 O10N, O11N, O12N, N10N
 with sigma of 0.1
 O1N, O1N_$2, O1N_$1, N1N
 with sigma of 0.1
 O1N_$1, O1N_$2, O2N, N2N_$2
 with sigma of 0.1
4. Others
 Uiso(N1N)=Uiso(N2N)=FVAR(1)
 Fixed Sof: O10N(0.16666) O11N(0.1666) O12N(0.16666) N10N(0.16666)
 O1N(0.72207) O2N(0.27777) N1N(0.05553) N2N(0.27777)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C11(H11), C13(H13), C14(H14), C17(H17), C18(H18), C20(H20)
5.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              11737
_shelx_fab_checksum              38781
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.928
_oxdiff_exptl_absorpt_empirical_full_min 0.656