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_2021139
_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, 5H2 O'
_chemical_formula_moiety         'C54 H64 Co N4 O5, C2 H6 O, 5(H2 O)'
_chemical_formula_sum            'C56 H80 Co N4 O11'
_chemical_formula_weight         1044.17
_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   geom
_audit_creation_method
;
Olex2 1.2
(compiled Apr 26 2018 14:22:13 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                75.36(3)
_cell_angle_beta                 83.11(3)
_cell_angle_gamma                78.68(3)
_cell_formula_units_Z            2
_cell_length_a                   10.066(2)
_cell_length_b                   16.124(3)
_cell_length_c                   18.205(4)
_cell_measurement_reflns_used    15234
_cell_measurement_temperature    275
_cell_measurement_theta_max      32.338
_cell_measurement_theta_min      1.159
_cell_volume                     2795.5(11)
_computing_cell_refinement
;
XDS (Kabsch, 1993)
;
_computing_data_collection
;
BluIce (McPhillips <i>et al.</i>, 2002)
;
_computing_data_reduction
;
XDS (Kabsch, 1993)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      275
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.874
_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
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            110832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.338
_diffrn_reflns_theta_min         1.159
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.368
_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    1.240
_exptl_crystal_description       plate
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.818
_refine_ls_extinction_coef       0.065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         17440
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0865
_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^)+(0.1329P)^2^+3.0137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2685
_reflns_number_gt                11405
_reflns_number_total             17440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3055sup1.cif
_cod_data_source_block           2_275k
_cod_database_code               2021139
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              37475
_shelx_res_checksum              1336
_shelx_fab_checksum              19811
_cod_database_fobs_code 2021139