K2SrP4O12: A Deep-UV Transparent Cyclophosphate as Nonlinear Optical Crystal
Bai, Zhiyong; Lin, Zhoubin; Zhang, Lizhen; Liu, Lehui; Huang, Yisheng; Yuan, Feifei; Chemical Communications  (2019) –; doi:10.1039/C9CC04192C

data_7123694
_publ_section_title
;
 K2SrP4O12: A Deep-UV Transparent Cyclophosphate as Nonlinear Optical
 Crystal
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04192C
_journal_year                    2019
_chemical_formula_moiety         '0.5(K4 O24 P8 Sr2)'
_chemical_formula_sum            'K2 O12 P4 Sr'
_chemical_formula_weight         481.70
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_primary     dual
_audit_block_doi                 10.25505/fiz.icsd.cc229xjv
_audit_creation_date             2019-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.446(4)
_cell_length_b                   7.446(4)
_cell_length_c                   10.156(6)
_cell_measurement_reflns_used    1026
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      3.3926
_cell_volume                     563.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.393
_exptl_absorpt_coefficient_mu    6.155
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.841
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.8210
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.126(12)
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0123P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                604
_reflns_number_total             656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04192c2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        563.1(7)
_cod_database_code               7123694
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.578
_shelx_estimated_absorpt_t_min   0.578
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.874(12)
 0.126(12)
;
_shelx_res_checksum              77204
_olex2_submission_special_instructions 'No special instructions were received'