Homochiral Layered Coordination Polymers from ChiralN-Carbamylglutamate and Achiral Flexible Bis(pyridine) Ligands: Syntheses, Crystal Structures, and Properties
Wen, Yuehong; Sheng, Tianlu; Xue, Zhenzhen; Sun, Zhihao; Wang, Yanlong; Hu, Shengmin; Huang, Yihui; Li, Jie; Wu, Xintao; Crystal Growth & Design 14 (2014) 6230–; doi:10.1021/cg501398c

data_4512257
_publ_section_title
;
 Homochiral Layered Coordination Polymers from ChiralN-Carbamylglutamate
 and Achiral Flexible Bis(pyridine) Ligands: Syntheses, Crystal
 Structures, and Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6230
_journal_paper_doi               10.1021/cg501398c
_journal_volume                  14
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_sum            'C18 H22 N4.5 Na0.5 O7.5 Zn'
_chemical_formula_weight         498.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.291(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.483(3)
_cell_length_b                   17.454(6)
_cell_length_c                   13.003(4)
_cell_measurement_reflns_used    4852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4895
_cell_measurement_theta_min      2.4691
_cell_volume                     2124.0(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24759
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9347
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9368
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                6954
_reflns_number_total             9368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501398c_si_002.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512255--4512258.cif.
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C18 H22 N4.50 Na0.50 O7.50 Zn'
_cod_database_code               4512257