Orientational disorder in the one-dimensional coordination polymer <i>catena</i>-poly[[bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')cobalt(II)]-μ-1,4-diazabicyclo[2.2.2]octane-κ^2^<i>N</i>^1^:<i>N</i>^4^]
Dumitru, Florina; Englert, Ulli; Braun, Beatrice; Acta Crystallographica Section E 72 (2016) 548–551; doi:10.1107/S205698901600428X

data_2241623
_publ_section_title
;
 Orientational disorder in the one-dimensional coordination polymer
 <i>catena</i>-poly[[bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)]-\m-1,4-diazabicyclo[2.2.2]octane-\k^2^<i>N</i>^1^:<i>N</i>^4^]
;
_journal_coeditor_code           WM5278
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              548
_journal_page_last               551
_journal_paper_doi               10.1107/S205698901600428X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (C5 H7 O2)2 (C6 H12 N2)]'
_chemical_formula_moiety         'C16 H26 Co N2 O4'
_chemical_formula_sum            'C16 H26 Co N2 O4'
_chemical_formula_weight         369.32
_chemical_name_systematic
<i>catena</i>-Poly[[bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)]-\m-1,4-diazabicyclo[2.2.2]octane-\k^2^<i>N</i>^1^:<i>N</i>^4^]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7468(3)
_cell_length_b                   15.1573(4)
_cell_length_c                   7.2328(7)
_cell_measurement_reflns_used    16455
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      3.76
_cell_volume                     849.28(9)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11457
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.761
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS in <i>PLATON</i>; Spek, 2003)
;
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0389P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                944
_reflns_number_total             1045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5278sup1.cif
_cod_data_source_block           I
_cod_database_code               2241623
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              85039
_shelx_res_checksum              47193
_cod_database_fobs_code 2241623