Wide Spectral Range Nonlinear Optical Crystals of One-Dimensional Coordination Solids [Et4N][Cd(SCN)3] and [Et4N][Cd(SeCN)3] and the General Design Criteria for [R4N][Cd(XCN)3] (Where R = Alkyl and X = S, Se, Te) as NLO Crystals
Hong Zhang; David E. Zelmon; Gary E. Price; Boon K. Teo; Inorganic Chemistry 39 (2000) 1868–1873; doi:10.1021/ic9912833

data_4320918
_publ_contact_author
;Boon K. Teo
 Department of Chemistry
 University of Illinois at Chicago
 Chicago, Il 60607
;
_publ_contact_author_email       ' boonkteo@uic.edu '
_publ_contact_author_fax         ' 312 996-9422* '
_publ_contact_author_phone       ' 312 996-9422 '
_publ_section_title
;
 Wide Spectral Range Nonlinear Optical Crystals of One-Dimensional
 Coordination Solids [Et4N][Cd(SCN)3] and [Et4N][Cd(SeCN)3] and the
 General Design Criteria for [R4N][Cd(XCN)3] (Where R = Alkyl and X = S,
 Se, Te) as NLO Crystals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1868
_journal_page_last               1873
_journal_paper_doi               10.1021/ic9912833
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C11 H20 Cd N4 Se3'
_chemical_formula_weight         557.60
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   9.9389
_cell_length_b                   16.8687
_cell_length_c                   11.0549
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      4.00
_cell_volume                     1853.424
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      25.0
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  1.71
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1461
_diffrn_reflns_theta_max         22.9686
_diffrn_standards_decay_%        -0.53
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 70.663
_exptl_absorpt_correction_T_max  1.444
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.06680
_refine_diff_density_min         -0.99740
_refine_ls_extinction_coef       18.98925
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   3.240
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1210
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.2520
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0630
_reflns_number_observed          1210
_reflns_number_total             1461
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic9912833.cif
_cod_data_source_block           '[Et4N][Cd(SeCN)3](2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1853.4205
_cod_original_sg_symbol_H-M      'C m c 21 '
_cod_original_formula_sum        'Cd1 Se3 N4 C11 H20'
_cod_database_code               4320918