A family of polynuclear cobalt complexes upon employment of an indeno-quinoxaline based oxime ligand
Canaj, Angelos B.; Nodaraki, Lydia E.; Ślepokura, Katarzyna; Siczek, Milosz; Tzimopoulos, Demetrios I.; Lis, Tadeusz; Milios, Constantinos J.; RSC Adv. 4 (2014) 23068–; doi:10.1039/C4RA01914H

data_7235580
_publ_section_title
;
 A family of polynuclear cobalt complexes upon employment of an
 indeno-quinoxaline based oxime ligand
;
_journal_issue                   44
_journal_name_full               'RSC Adv.'
_journal_page_first              23068
_journal_paper_doi               10.1039/C4RA01914H
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety
'C209.65 H116.40 Co10.05 N41.85 O17.95), 2 (Cl O4),8.05(C H4 O), 5.75 (H2 O)'
_chemical_formula_sum            'C217.7 H160.1 Cl2 Co10.05 N41.85 O39.75'
_chemical_formula_weight         4661.41
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                77.95(3)
_cell_angle_beta                 73.89(3)
_cell_angle_gamma                72.97(3)
_cell_formula_units_Z            2
_cell_length_a                   18.982(5)
_cell_length_b                   23.662(6)
_cell_length_c                   25.681(6)
_cell_measurement_reflns_used    11426
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.8
_cell_volume                     10493(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis CCD (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur with CCD Ruby detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1520
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            87729
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.057
_diffrn_reflns_theta_min         2.797
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
 derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            pink-brown
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             4766
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2868
_refine_ls_number_reflns         41142
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2017
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1520P)^2^+13.2772P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.3244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19457
_reflns_number_total             41142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra01914h2.cif
_cod_data_source_block           at578a
_cod_original_formula_sum        'C217.70 H160.10 Cl2 Co10.05 N41.85 O39.75'
_cod_database_code               7235580
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.857
_shelxl_version_number           2013-2