Supramolecular Engineering of Chiral and Acentric 2D Networks. Synthesis, Structures, and Second-Order Nonlinear Optical Properties of Bis(nicotinato)zinc and Bis{3-[2-(4-pyridyl)ethenyl]benzoato}cadmium
Wenbin Lin; Owen R. Evans; Ren-Gen Xiong; Zhiyong Wang; Journal of the American Chemical Society 120 (1998) 13272–13273; doi:10.1021/ja983415h

data_4116920
_publ_section_title
;
 Supramolecular Engineering of Chiral and Acentric 2D Networks. Synthesis,
 Structures, and Second-Order Nonlinear Optical Properties of
 Bis(nicotinato)zinc and Bis{3-[2-(4-pyridyl)ethenyl]benzoato}cadmium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13272
_journal_page_last               13273
_journal_paper_doi               10.1021/ja983415h
_journal_volume                  120
_journal_year                    1998
_chemical_compound_source        ?
_chemical_formula_moiety         ' C6 H4 Zn0.50 O2 N1 '
_chemical_formula_sum            'C6 H4 N O2 Zn0.5'
_chemical_formula_weight         154.79
_chemical_name_systematic        ?
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             98-08-31
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.7094(2)
_cell_length_b                   7.7094(2)
_cell_length_c                   20.3266(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    198
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1208.11(6)
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      198
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '  SIEMENS SMART CCD '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7532
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_description       'retangular plate'
_exptl_crystal_F_000             625.02
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.76
_refine_diff_density_min         -0.72
_refine_ls_abs_structure_details 'Flack, 1491 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.53(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0212
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1030
_refine_ls_R_factor_obs          0.0668
_refine_ls_shift/su_max          0.029631
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 1.26 0.803 0.897
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0714
_reflns_limit_h_max              7
_reflns_limit_h_min              -6
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_observed          1030
_reflns_number_total             1491
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ja983415h_1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C6 H4 N1.5 O2 Z' to 'C6 H4 N O2 Zn0.5'.

 Antanas Vaitkus,
 2017-01-04
;
_cod_original_cell_volume        1208.1(1)
_cod_original_sg_symbol_H-M      'P 43 21 2 '
_cod_original_formula_sum        ' C6 H4 ZN0.50 O2 N1 '
_cod_database_code               4116920