Syntheses, Structures, and Second-Order Nonlinear Optical Properties of Chiral Zinc(II) Coordination Polymers Based on (R)-4-(4-(1-Carboxyethoxy)phenoxy)-3-fluorobenzoic Acid and Effect of the Second Ligand with Imidazole Group
Ye, Han-Tao; Ren, Chang-Yue; Hou, Guang-Feng; Yu, Ying-Hui; Xu, Xin; Gao, Jin-Sheng; Yan, Peng-Fei; Ng, Seik-Weng; Crystal Growth & Design 14 (2014) 3309–; doi:10.1021/cg500197v

data_4511280
_publ_section_title
;
 Syntheses, Structures, and Second-Order Nonlinear Optical Properties of
 Chiral Zinc(II) Coordination Polymers Based on
 (R)-4-(4-(1-Carboxyethoxy)phenoxy)-3-fluorobenzoic Acid and Effect of the
 Second Ligand with Imidazole Group
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3309
_journal_paper_doi               10.1021/cg500197v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C30 H27 F N4 O7 Zn'
_chemical_formula_weight         639.93
_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                 98.588(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4408(8)
_cell_length_b                   18.2171(12)
_cell_length_c                   15.7140(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2955.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11790
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.890
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         9518
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0709P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                6359
_reflns_number_total             9518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500197v_si_002.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 4511278--4511282.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4511280