Novel one- and two-dimensional Zn^II^ coordination polymers based on a versatile 3,6-bis(pyridin-4-yl)phenanthrene-9,10-dione ligand
Jin, Guoxia; Wang, Jia; Wu, Qidi; Han, Zheng; Ma, Jianping; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615022159

data_2020302
_publ_section_title
;
 Novel one- and two-dimensional Zn^II^ coordination polymers based on a
 versatile 3,6-bis(pyridin-4-yl)phenanthrene-9,10-dione ligand
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615022159
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn Br (C24 H15 N2 O2)], 0.5H2 O'
_chemical_formula_moiety         'C24 H15 Br N2 O2 Zn, 0.5(H2 O1)'
_chemical_formula_sum            'C24 H16 Br N2 O2.5 Zn'
_chemical_formula_weight         517.67
_chemical_name_systematic
'Poly[[bromido[\m~3~-10-hydroxy-3,6-bis(pyridin-4-yl)phenanthren-9-olato-\k^3^<i>N</i>:<i>N</i>':<i>O</i>^9^]zinc(II)] hemihydrate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.931(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.138(9)
_cell_length_b                   10.921(4)
_cell_length_c                   16.490(7)
_cell_measurement_reflns_used    1786
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.939
_cell_measurement_theta_min      2.276
_cell_volume                     3941(3)
_computing_cell_refinement
;
SMART (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_av_sigmaI/netI    0.1723
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20300
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.302
_exptl_absorpt_correction_T_max  0.7337
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                3188
_reflns_number_total             7314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            uk3122sup1.cif
_cod_data_source_block           121217f
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H16 Br N2 O2.50 Zn'
_cod_database_code               2020302