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_7235585
_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
'C160 H102 Co8 N32 O16, 2(Cl O4), C H4 O, 3(H2 O)'
_chemical_formula_sum            'C161 H112 Cl2 Co8 N32 O28'
_chemical_formula_weight         3485.17
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.14(3)
_cell_angle_beta                 106.62(3)
_cell_angle_gamma                103.07(3)
_cell_formula_units_Z            1
_cell_length_a                   15.941(6)
_cell_length_b                   16.820(7)
_cell_length_c                   17.005(5)
_cell_measurement_reflns_used    7217
_cell_measurement_temperature    100(2)
_cell_volume                     3709(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,2008'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,2008'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.1823
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36057
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.824
_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            'pale brown'
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         17925
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                6864
_reflns_number_total             17925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01914h2.cif
_cod_data_source_block           at581ba
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'TRICLINIC' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3709(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235585
_cell_measurement_reflns_theta_min 2.87
_cell_measurement_reflns_theta_max 30.06