In-Phase Alignments of Asymmetric Building Units in Ln4GaSbS9 (Ln = Pr, Nd, Sm, Gd-Ho) and Their Strong Nonlinear Optical Responses in Middle IR
Mei-Chun Chen; Long-Hua Li; Yu-Biao Chen; Ling Chen; Journal of the American Chemical Society 133 (2011) 4617–4624; doi:10.1021/ja1111095

data_4105839
_publ_section_title
;
 In-Phase Alignments of Asymmetric Building Units in Ln4GaSbS9 (Ln = Pr,
 Nd, Sm, Gd-Ho) and Their Strong Nonlinear Optical Responses in Middle IR
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4617
_journal_page_last               4624
_journal_paper_doi               10.1021/ja1111095
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'Ga Nd4 S9 Sb'
_chemical_formula_weight         1056.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.759(5)
_cell_length_b                   14.113(5)
_cell_length_c                   14.300(5)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.2430
_cell_volume                     2776.8(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10271
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    19.825
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7394
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orangeyellow
_exptl_crystal_density_diffrn    5.057
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.074
_refine_diff_density_max         3.082
_refine_diff_density_min         -3.278
_refine_diff_density_rms         0.946
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.031(19)
_refine_ls_extinction_coef       0.00040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0165
_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^)+(0.0380P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                3033
_reflns_number_total             3157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1111095_si_001_2.cif
_cod_data_source_block           Nd4GaSbS9
_cod_original_cell_volume        2776.7(18)
_cod_database_code               4105839