Distinct chiral units from an axially prochiral ligand in a photoluminescent zinc(II)‒organic complex
Zhang, Ming-Xing; Chen, Xin; Huang, Kun-Lin; Zhu, Yi; Yang, Shan-Shan; Acta Crystallographica Section C 68 (2012) m90–m93; doi:10.1107/S0108270112006051

data_2018450
_publ_section_title
;
 Distinct chiral units from an axially prochiral ligand in a
 photoluminescent zinc(II)--organic complex
;
_journal_coeditor_code           EM3046
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m90
_journal_page_last               m93
_journal_paper_doi               10.1107/S0108270112006051
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C17 H13 N O4) (C2 H7 N)]'
_chemical_formula_moiety         'C19 H20 N2 O4 Zn'
_chemical_formula_sum            'C19 H20 N2 O4 Zn'
_chemical_formula_weight         405.76
_chemical_name_systematic
;
poly[(dimethylamine-\k<i>N</i>)[\m~3~-(<i>E</i>)-2,6-dimethyl-4-
styrylpyridine-3,5-dicarboxylato-
\k^3^<i>O</i>^3^:<i>O</i>^3'^:<i>O</i>^5^]zinc(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                80.602(4)
_cell_angle_beta                 87.611(4)
_cell_angle_gamma                66.518(4)
_cell_formula_units_Z            2
_cell_length_a                   9.134(2)
_cell_length_b                   9.694(2)
_cell_length_c                   11.735(3)
_cell_measurement_reflns_used    1490
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.111
_cell_measurement_theta_min      2.675
_cell_volume                     939.9(4)
_computing_cell_refinement       'APEX2 (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5025
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7580
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0426P)^2^+0.0029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                2691
_reflns_number_total             3295
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3046.cif
_cod_data_source_block           I
_cod_database_code               2018450
_cod_database_fobs_code          2018450