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_7235578
_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
'C140.70 H84.40 Co7 N27 O17.70, 4.6(C H4 O), 3.3(H2 O)'
_chemical_formula_sum            'C145.3 H110 Co7 N27 O25.6'
_chemical_formula_weight         3056.31
_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                85.44(5)
_cell_angle_beta                 87.91(5)
_cell_angle_gamma                81.35(5)
_cell_formula_units_Z            2
_cell_length_a                   16.817(7)
_cell_length_b                   18.486(8)
_cell_length_c                   22.062(10)
_cell_measurement_reflns_used    4783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.88
_cell_measurement_theta_min      2.84
_cell_volume                     6757(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 20011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM4 with Sapphire CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2300
_diffrn_reflns_av_unetI/netI     0.5385
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63201
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.840
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
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            brown
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             3129
_exptl_crystal_size_max          0.2388
_exptl_crystal_size_mid          0.1067
_exptl_crystal_size_min          0.0386
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.690
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1789
_refine_ls_number_reflns         26415
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      0.693
_refine_ls_R_factor_all          0.3132
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5745
_reflns_number_total             26415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra01914h2.cif
_cod_data_source_block           at503a
_cod_original_formula_sum        'C145.30 H110 Co7 N27 O25.60'
_cod_database_code               7235578
_shelxl_version_number           2013-2
_shelx_res_checksum              59973
_shelx_hkl_checksum              53210