<i>catena</i>-Poly[zinc-μ~3~-{3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)]dibenzoato}]
Ingram, C. W.; Liao, L.; Bacsa, J.; Acta Crystallographica Section E 68 (2012) m1410–; doi:10.1107/S1600536812043450

data_2236493
_publ_section_title
;
 <i>catena</i>-Poly[zinc-\m~3~-{3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)]dibenzoato}]
;
_journal_coeditor_code           MW2087
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1410
_journal_paper_doi               10.1107/S1600536812043450
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C24 H28 N2 O6)]'
_chemical_formula_moiety         'C24 H28 N2 O6 Zn'
_chemical_formula_sum            'C24 H28 N2 O6 Zn'
_chemical_formula_weight         505.87
_chemical_name_common            CAU-72
_chemical_name_systematic
;
<i>catena</i>-poly[zinc-\m~3~-{3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10-
diyl)bis(methylene)]dibenzoato}]
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 127.200(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7264(15)
_cell_length_b                   8.9791(7)
_cell_length_c                   13.9745(19)
_cell_measurement_reflns_used    3719
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.736
_cell_measurement_theta_min      3.971
_cell_volume                     2071.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type
'Bruker D8 diffractometer with an APEXII detector'
_diffrn_measurement_method       '\f and \w scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4413
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         5.36
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  0.6846
_exptl_absorpt_correction_T_min  0.4141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+2.6887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                1538
_reflns_number_total             1684
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            mw2087.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236493
_cod_database_fobs_code          2236493