Noncentrosymmetric versus Centrosymmetric: Influence of the Na+Substitution on Structural Transition and Second-Harmonic Generation Property
Han, Shujuan; Wang, Ying; Pan, Shilie; Dong, Xiaoyu; Wu, Hongping; Han, Jian; Yang, Yun; Yu, Hongwei; Bai, Chunyan; Crystal Growth & Design 14 (2014) 1794–; doi:10.1021/cg4019103

data_4510301
_publ_section_title
;
 Noncentrosymmetric versus Centrosymmetric: Influence of the
 Na+Substitution on Structural Transition and Second-Harmonic Generation
 Property
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1794
_journal_paper_doi               10.1021/cg4019103
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'B6 Br K0.8 Na2.2 O10'
_chemical_formula_weight         386.63
_chemical_name_common            K0.80Na2.20B6O10Br
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   12.818(3)
_cell_length_b                   10.041(2)
_cell_length_c                   7.5413(19)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      3.73
_cell_volume                     970.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5644
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    4.723
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8389
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.917
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+0.9959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                986
_reflns_number_total             1189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4019103_si_009.cif
_cod_data_source_block           111
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'B6 Br K0.80 Na2.20 O10'
_cod_database_code               4510301