<i>catena</i>-Poly[{μ~3~-3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)]dibenzoato}cobalt(II)]
Liao, Liang; Ingram, Conrad W.; Bacsa, John; Parker, Cass; Acta Crystallographica Section E 70 (2014) m24–; doi:10.1107/S1600536813032832

data_2239131
_publ_section_title
;
 <i>catena</i>-Poly[{\m~3~-3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)]dibenzoato}cobalt(II)]
;
_journal_coeditor_code           GG2131
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m24
_journal_paper_doi               10.1107/S1600536813032832
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C24 H28 N2 O6)]'
_chemical_formula_moiety         'C24 H28 Co N2 O6'
_chemical_formula_sum            'C24 H28 Co N2 O6'
_chemical_formula_weight         499.41
_chemical_name_common            61-20Co1D
_chemical_name_systematic
<i>catena</i>-Poly[{\m~3~-3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)]dibenzoato}cobalt(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_cell_angle_alpha                90
_cell_angle_beta                 127.0510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.626(2)
_cell_length_b                   8.9778(10)
_cell_length_c                   13.9263(16)
_cell_measurement_reflns_used    4901
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.47
_cell_volume                     2058.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type
'Bruker D8 diffractometer with a APEXII detector'
_diffrn_measurement_method       '\f and \w scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3614
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.200
_diffrn_reflns_theta_min         2.584
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       needle
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0730P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                2290
_reflns_number_total             2930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2131sup1.cif
_cod_data_source_block           I
_cod_database_code               2239131
_cod_database_fobs_code          2239131
_shelxl_version_number           .000002012