Crystal structure of bis{μ2-2,4-dichloro-6-(8-(4-(diethylamino)-2-oxidophenyl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl)phenolato-κ5 O:O,N,N′,O′}dicobalt(II) acetone solvate, C43H48Br4Co2N6O9
Zheng, Shan-Shan; Hao, Jing; Lan, Peng-Fei; Dong, Xiu-Yan; Dong, Wen-Kui; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 873–875; doi:10.1515/ncrs-2017-0035

data_8106706
_publ_section_title
;
 Crystal structure of
 bis{\m2-2,4-dichloro-6-(8-(4-(diethylamino)-2-oxidophenyl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl)phenolato-\k5
 O:O,N,N&#x2032;,O&#x2032;}dicobalt(II) acetone solvate, C43H48Br4Co2N6O9
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              873
_journal_page_last               875
_journal_paper_doi               10.1515/ncrs-2017-0035
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C40 H42 Br4 Co2 N6 O8, C3 H6 O'
_chemical_formula_sum            'C43 H48 Br4 Co2 N6 O9'
_chemical_formula_weight         1230.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.854(6)
_cell_angle_beta                 85.181(5)
_cell_angle_gamma                65.796(6)
_cell_formula_units_Z            2
_cell_length_a                   11.9298(7)
_cell_length_b                   12.8850(9)
_cell_length_c                   17.5241(11)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    293.51(10)
_cell_measurement_theta_max      22.6670
_cell_measurement_theta_min      3.5910
_cell_volume                     2443.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293.51(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega  -17.00   23.80   1.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3571  -99.0000   90.0000 34

  2 omega    0.00   75.60   1.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   57.0000 -120.0000 63

  3 omega  -35.00   35.80   1.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -57.0000  -30.0000 59

  4 omega  -20.00   52.00   1.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -99.0000  -60.0000 60

  5 omega   -2.00   85.60   1.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   38.0000  120.0000 73

  6 omega   56.00   86.00   1.2000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   38.0000  150.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0147189000
_diffrn_orient_matrix_UB_12      -0.0131443000
_diffrn_orient_matrix_UB_13      -0.0352777000
_diffrn_orient_matrix_UB_21      0.0324047000
_diffrn_orient_matrix_UB_22      -0.0589812000
_diffrn_orient_matrix_UB_23      0.0097516000
_diffrn_orient_matrix_UB_31      -0.0547188000
_diffrn_orient_matrix_UB_32      -0.0021425000
_diffrn_orient_matrix_UB_33      0.0177887000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17199
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.43
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                5688
_reflns_number_total             9533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0035_suppl.cif
_cod_data_source_block           d481
_cod_database_code               8106706