Ba<sub>2</sub>Si<sub>3</sub>P<sub>6</sub>: 1D Nonlinear Optical Material with Thermal Barrier Chains.
Mark, Justin; Wang, Jian; Wu, Kui; Lo, Jeane Gladys; Lee, Shannon; Kovnir, Kirill; Journal of the American Chemical Society 141 (2019) 11976–11983; doi:10.1021/jacs.9b04653

data_4128550
_publ_section_title
;
 Ba<sub>2</sub>Si<sub>3</sub>P<sub>6</sub>: 1D Nonlinear Optical Material
 with Thermal Barrier Chains.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11976
_journal_page_last               11983
_journal_paper_doi               10.1021/jacs.9b04653
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'Ba2 P6 Si3'
_chemical_formula_weight         544.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6272(4)
_cell_length_b                   9.1437(4)
_cell_length_c                   11.9261(6)
_cell_measurement_reflns_used    21640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.496
_cell_measurement_theta_min      2.807
_cell_volume                     1049.83(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.807
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.645
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.447
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.112(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2399
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.8884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0315
_refine_ls_wR_factor_ref         0.0319
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2280
_reflns_number_total             2399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04653_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4128550
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.268
_shelx_estimated_absorpt_t_max   0.575
_shelx_res_checksum              60419
_shelx_hkl_checksum              66060