A Strong Second-Harmonic Generation Material Cd4BiO(BO3)3 Originating from 3-Chromophore Asymmetric Structures
Wei-Long Zhang; Wen-Dan Cheng; Hao Zhang; Lei Geng; Chen-Sheng Lin; Zhang-Zhen He; Journal of the American Chemical Society 132 (2010) 1508–1509; doi:10.1021/ja9091209

data_4101859
_publ_section_title
;
 A Strong Second-Harmonic Generation Material Cd4BiO(BO3)3 Originating
 from 3-Chromophore Asymmetric Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1508
_journal_page_last               1509
_journal_paper_doi               10.1021/ja9091209
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         B3Bi1Cd4O10
_chemical_formula_sum            'B3 Bi Cd4 O10'
_chemical_formula_weight         851.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.08(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.044(2)
_cell_length_b                   15.913(5)
_cell_length_c                   3.4891(10)
_cell_measurement_temperature    293(2)
_cell_volume                     439.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1713
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         4.62
_diffrn_standards_decay_%        none
_diffrn_standards_number         529
_exptl_absorpt_coefficient_mu    29.504
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             740.0
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         1.609
_refine_diff_density_min         -2.468
_refine_diff_density_rms         0.395
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.207(11)
_refine_ls_extinction_coef       0.016(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         989
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+11.4001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                940
_reflns_number_total             989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9091209_si_001.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_formula_sum        B3Bi1Cd4O10
_cod_database_code               4101859