Hydrothermal synthesis, crystal structure and photoluminescence of two homochiral zinc(II) coordination polymers
Ying, Shao-Ming; Ru, Jing-Jing; Luo, Wu-Kui; Acta Crystallographica Section C 71 (2015) 618–622; doi:10.1107/S2053229615012115

data_2020005
_publ_section_title
;
 Hydrothermal synthesis, crystal structure and photoluminescence of two
 homochiral zinc(II) coordination polymers
;
_journal_coeditor_code           QS3048
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              618
_journal_page_last               622
_journal_paper_doi               10.1107/S2053229615012115
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C16 H16 N O2) (H C O2)]'
_chemical_formula_moiety         'C17 H17 N O4 Zn'
_chemical_formula_sum            'C17 H17 N O4 Zn'
_chemical_formula_weight         364.69
_chemical_name_systematic
Poly[(\m-<i>N</i>-benzyl-<i>L</i>-phenylalaninato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>)(\m-formato-\k^2^<i>O</i>:<i>O</i>')zinc(II)],
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.299(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.2283(19)
_cell_length_b                   6.6469(4)
_cell_length_c                   7.4241(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1639.30(16)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 1999)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5538
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.355
_refine_ls_abs_structure_details
;
Flack (1983), with 1154 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.009(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                2563
_reflns_number_total             2909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3048sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2020005
_cod_database_fobs_code          2020005