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_7235581
_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         'C82 H76 Co4 N12 O14, C H4 O, H2 O'
_chemical_formula_sum            'C83 H82 Co4 N12 O16'
_chemical_formula_weight         1739.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.86(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.988(6)
_cell_length_b                   19.712(8)
_cell_length_c                   26.760(12)
_cell_measurement_reflns_used    3780
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.8
_cell_volume                     7905(6)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.999
_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  0.3308
_diffrn_reflns_av_unetI/netI     0.4729
_diffrn_reflns_Laue_measured_fraction_full 0.851
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22089
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.835
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.943
_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            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.3290
_refine_ls_R_factor_gt           0.1198
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0030P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.2307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2145
_reflns_number_total             7338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra01914h2.cif
_cod_data_source_block           at1009a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235581
_shelxl_version_number           2013-2
_shelx_res_checksum              18046
_shelx_hkl_checksum              65227