<small>L</small>-Argininium phosphite – a new candidate for NLO materials
Ghazaryan, Vahram V.; Zakharov, Boris A.; Petrosyan, Aram M.; Boldyreva, Elena V.; Acta Crystallographica Section C 71 (2015) 415–421; doi:10.1107/S2053229615006956

data_2019944
_publ_section_title
;
 <small>L</small>-Argininium phosphite -- a new candidate for NLO
 materials
;
_journal_coeditor_code           YF3083
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              415
_journal_page_last               421
_journal_paper_doi               10.1107/S2053229615006956
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H15 N4 O2 + , H2 O3 P -'
_chemical_formula_moiety         'C6 H15 N4 O2 +, H2 O3 P -'
_chemical_formula_sum            'C6 H17 N4 O5 P'
_chemical_formula_weight         256.20
_chemical_name_common
;
<i>L</i>-Argininium phosphite
;
_chemical_name_systematic
;
<i>L</i>-Argininium phosphite
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3993(3)
_cell_length_b                   4.86380(13)
_cell_length_c                   13.2395(4)
_cell_measurement_reflns_used    5391
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.8387
_cell_measurement_theta_min      1.5910
_cell_volume                     583.95(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and <i>PLATON</i> (Spek,
2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015) and <i>X-STEP32</i> (Stoe & Cie,
2000)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Agilent Xcalibur Gemini Ultra diffractometer with Ruby detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11214
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_min         1.594
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       prism
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.256
_refine_ls_abs_structure_details
;
Flack x determined using 1329 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0445P)^2^+0.0095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                3247
_reflns_number_total             3545
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3083sup1.cif
_cod_data_source_block           I
_cod_database_code               2019944
_cod_database_fobs_code          2019944
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              64546
_shelx_res_checksum              39174