Crystal structure of the Ba<sup>II</sup>-based Co<sup>II</sup>-containing one-dimensional coordination polymer poly[[aqua{μ<sub>4</sub>-2,2'-[(4,10-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane-1,7-di-yl)bis(methylidene)]bis-(4-oxo-4<i>H</i>-pyran-3-olato)}-perchloratocobaltbarium] perchlorate].
Paoli, Paola; Macedi, Eleonora; Rossi, Patrizia; Giorgi, Luca; Formica, Mauro; Fusi, Vieri; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1806–1811; doi:10.1107/S2056989017015638

data_2311508
_publ_section_title
;
 Crystal structure of the Ba<sup>II</sup>-based Co<sup>II</sup>-containing
 one-dimensional coordination polymer
 poly[[aqua{\m<sub>4</sub>-2,2'-[(4,10-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane-1,7-di-yl)bis(methylidene)]bis-(4-oxo-4<i>H</i>-pyran-3-olato)}-perchloratocobaltbarium]
 perchlorate].
;
_journal_coeditor_code           BQ2404
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1806
_journal_page_last               1811
_journal_paper_doi               10.1107/S2056989017015638
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Ba Co (C22 H28 N4 O6) (Cl O4) (H2 O)] Cl O4'
_chemical_formula_moiety         'C22 H30 Ba Cl Co N4 O11 +, Cl O4 -'
_chemical_formula_sum            'C22 H30 Ba Cl2 Co N4 O15'
_chemical_formula_weight         857.67
_chemical_name_systematic
'Poly[[aqua{\m~4~-2,2'-[(4,10-dimethyl-1,4,7,10-tetraazacyclododecane-1,7-diyl)bis(methylidene)]bis(4-oxo-4<i>H</i>-pyran-3-olato)}perchloratocobaltbarium] perchlorate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 94.572(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8965(2)
_cell_length_b                   18.0995(4)
_cell_length_c                   19.0103(6)
_cell_measurement_reflns_used    4989
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.7370
_cell_measurement_theta_min      2.2150
_cell_volume                     3051.34(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla, 2015)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15496
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.001
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_description       prism
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.722
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0370P)^2^+2.9358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                5315
_reflns_number_total             6966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bq2404sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311508
_shelx_hkl_checksum              31803
_shelx_res_checksum              2957