Monofluorophosphates: A New Source of Deep-Ultraviolet Nonlinear Optical Materials
Xiong, Lin; Chen, Jie; Lu, Jing; Pan, Chun-Ya; Wu, Li-Ming; Chemistry of Materials 30 (2018) 7823–; doi:10.1021/acs.chemmater.8b03310

data_4003384
_publ_section_title
;
 Monofluorophosphates: A New Source of Deep-Ultraviolet Nonlinear Optical
 Materials
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7823
_journal_paper_doi               10.1021/acs.chemmater.8b03310
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'C2 H12 F N6 O3 P'
_chemical_formula_weight         218.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 119.710(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2025(14)
_cell_length_b                   7.2951(7)
_cell_length_c                   11.7574(12)
_cell_measurement_reflns_used    4935
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.09
_cell_volume                     983.54(18)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER D8 QUEST PHOTON II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12500
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         3.095
_exptl_absorpt_coefficient_mu    0.288
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 861 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2406
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.6886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.984
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                2129
_reflns_number_total             2406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm8b03310_si_003.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               4003384
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              70795
_shelx_hkl_checksum              13967