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_2021137
_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
'[Co2 (C14 H20 O2)4 (C26 H24 N4 O1)], 7C2 H6 O, 5H2 O'
_chemical_formula_moiety         'C82 H104 Co2 N4 O9, 7(C2 H6 O), 5(H2 O)'
_chemical_formula_sum            'C96 H156 Co2 N4 O21'
_chemical_formula_weight         1820.10
_chemical_name_systematic
'Poly[[bis(3,5-di-<i>tert</i>-butylbenzene-1,2-diolato)bis(1,5-di-<i>tert</i>-butyl-4-oxocyclohexa-2,5-dien-1-yl-3-olato)[\m~4~-1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane]cobalt(III)]--ethanol--water 1/7/5]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled Apr 26 2018 14:22:13 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.28(3)
_cell_angle_gamma                90
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_cell_length_b                   11.679(2)
_cell_length_c                   18.319(4)
_cell_measurement_reflns_used    60678
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.544
_cell_measurement_theta_min      2.071
_cell_volume                     5080.8(18)
_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
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73724
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.544
_diffrn_reflns_theta_min         2.071
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       plate
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.734
_refine_ls_extinction_coef       0.0163(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2014 (Sheldrick, 2015b)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10426
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0805
_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^)+(0.1060P)^2^+8.8940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2306
_reflns_number_gt                7436
_reflns_number_total             10426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3055sup1.cif
_cod_data_source_block           1_100K
_cod_database_code               2021137
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              8205
_shelx_res_checksum              93838
_shelx_fab_checksum              23658
_cod_database_fobs_code 2021137