Cation Coordination Control of Anionic Group Alignment to Maximize SHG Effects in the BaMBO3F (M = Zn, Mg) Series
Ru Kang Li; Peng Chen; Inorganic Chemistry 49 (2010) 1561–1565; doi:10.1021/ic901698b

data_4314759
_publ_contact_author_address
;
Beijing Center for Crystal Research and Development, 
Technical Institute of Physics and Chemistry, 
Chinese Academy of Sciences, Beijing 100190, China
;
_publ_contact_author_email       rkli@mail.ipc.ac.cn
_publ_contact_author_fax         '0086 10 82543709'
_publ_contact_author_name        'Professor Rukang Li'
_publ_contact_author_phone       '0086 10 82543711'
_publ_section_title
;
 Cation Coordination Control of Anionic Group Alignment to Maximize SHG
 Effects in the BaMBO3F (M = Zn, Mg) Series
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1561
_journal_page_last               1565
_journal_paper_doi               10.1021/ic901698b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'B12 F12 Mg12 O36, 12(Ba)'
_chemical_formula_sum            'B12 Ba12 F12 Mg12 O36'
_chemical_formula_weight         2873.40
_chemical_name_common            'Barium Magnesium Fluoroborate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.008(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.614(3)
_cell_length_b                   30.546(6)
_cell_length_c                   8.0604(16)
_cell_measurement_reflns_used    7460
_cell_measurement_temperature    93.1500
_cell_measurement_theta_max      27.5049
_cell_measurement_theta_min      3.4250
_cell_volume                     4336.8(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 100.0000
_diffrn_measured_fraction_theta_max 27.5049
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 3.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 45.8870
              2theta: -19.9001
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 3.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 45.8870
              2theta: -19.9001

;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0349
_diffrn_orient_matrix_UB_12      0.0063
_diffrn_orient_matrix_UB_13      0.0443
_diffrn_orient_matrix_UB_21      -0.0245
_diffrn_orient_matrix_UB_22      -0.0128
_diffrn_orient_matrix_UB_23      -0.0175
_diffrn_orient_matrix_UB_31      0.0304
_diffrn_orient_matrix_UB_32      -0.1134
_diffrn_orient_matrix_UB_33      0.0400
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17588
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5049
_diffrn_reflns_theta_max         27.5049
_diffrn_reflns_theta_min         3.4250
_diffrn_source_current           60.0000
_diffrn_source_power             3.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    11.036
_exptl_absorpt_correction_T_max  0.2045
_exptl_absorpt_correction_T_min  0.1091
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1670
_refine_diff_density_max         3.493
_refine_diff_density_min         -3.250
_refine_diff_density_rms         0.387
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       0.000185(6)
_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   1.167
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7686
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+357.0982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                6700
_reflns_number_total             7686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901698b_si_001_1.cif
_cod_data_source_block           bo341n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4314759