Structural investigation of one- and two-dimensional coordination polymers based on cobalt‒bis(dioxolene) units and 1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane
Drath, Olga; Gable, Robert W.; Boskovic, Colette; Acta Crystallographica Section C Structural Chemistry 74 (2018) –; doi:10.1107/S205322961800671X

data_2021140
_publ_section_title
;
 Structural investigation of one- and two-dimensional coordination
 polymers based on cobalt--bis(dioxolene) units and
 1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane
;
_journal_coeditor_code           FP3055
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S205322961800671X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Co (C14 H20 O2)2 (C26 H24 N4 O1)], C2 H6 O, 3H2 O'
_chemical_formula_moiety         'C54 H64 Co N4 O5, C2 H6 O, 3(H2 O)'
_chemical_formula_sum            'C56 H76 Co N4 O9'
_chemical_formula_weight         1008.13
_chemical_name_systematic
'<i>catena</i>-Poly[[[(3,5-di-<i>tert</i>-butylbenzene-1,2-diolato)(1,5-di-<i>tert</i>-butyl-4-oxocyclohexa-2,5-dien-1-yl-3-olato)cobalt(III)]-\m-1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane]--ethanol--water (1/1/5)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled Apr 26 2018 14:22:13 for OlexSys, GUI svn.r5492)
;
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_cell_length_b                   16.321(3)
_cell_length_c                   18.515(4)
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_cell_measurement_temperature    315
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_cell_measurement_theta_min      1.857
_cell_volume                     2906.0(11)
_computing_cell_refinement
;
XDS (Kabsch, 1993)
;
_computing_data_collection
;
BluIce (McPhillips <i>et al.</i>, 2002)
;
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;
XDS (Kabsch, 1993)
;
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;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
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;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
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;
SHELXL2018 (Sheldrick, 2015b)
;
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;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      315
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.009
_diffrn_reflns_theta_min         1.141
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012)
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       plate
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.523
_refine_ls_extinction_coef       0.089(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
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_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1729P)^2^+2.2991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2861
_refine_ls_wR_factor_ref         0.3297
_reflns_number_gt                10358
_reflns_number_total             17669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3055sup1.cif
_cod_data_source_block           2_315k
_cod_database_code               2021140
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.993
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_shelx_res_checksum              13294
_shelx_fab_checksum              46579
_cod_database_fobs_code 2021140