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_4116921
_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         ' C14 H10 Cd0.50 O2 N1 '
_chemical_formula_sum            'C14 H10 Cd0.5 N O2'
_chemical_formula_weight         280.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   20.6215(4)
_cell_length_b                   36.4257(2)
_cell_length_c                   6.2408(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    198
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4687.79(12)
_diffrn_ambient_temperature      0
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7677
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.96
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             2248.45
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.57(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.1784
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1143
_refine_ls_R_factor_obs          0.0292
_refine_ls_shift/su_max          0.014378
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 0.522 -0.635E-01 0.130
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0305
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              48
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_observed          1143
_reflns_number_total             1562
_reflns_observed_criterion       >1.50\s(I)
_cod_data_source_file            ja983415h_2.cif
_cod_data_source_block           Bis(3-(2-(4-pyridyl)ethenyl)benzoato)cadmium
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'orthorhombic ' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4687.8(1)
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_original_formula_sum        ' C14 H10 Cd0.50 O2 N1 '
_cod_database_code               4116921