Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate
Fábry, Jan; Acta Crystallographica Section E 74 (2018) 1295–1298; doi:10.1107/S2056989018011192

data_2243197
_publ_section_title
;
 Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate
;
_journal_coeditor_code           EB2010
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1295
_journal_page_last               1298
_journal_paper_doi               10.1107/S2056989018011192
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '2C6 H7 N2 O1 +, H P O3 2-, H2 O'
_chemical_formula_moiety         '2(C6 H7 N2 O1 +), H P O3, H2 O'
_chemical_formula_sum            'C12 H17 N4 O6 P'
_chemical_formula_weight         344.3
_chemical_name_systematic
;
Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate
;
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.9297(4)
_cell_length_b                   4.59100(10)
_cell_length_c                   7.09000(10)
_cell_measurement_reflns_used    9530
_cell_measurement_temperature    95
_cell_measurement_theta_max      75.8710
_cell_measurement_theta_min      6.5110
_cell_volume                     746.37(2)
_computing_cell_refinement       'CrysAlis PRO (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlis PRO (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlis PRO (Rigaku OD, 2017)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and <i>DIAMOND</i> (Brandenburg & Putz,
2005)
;
_computing_publication_material
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_refinement
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
<i>SIR2014</i> (Burla <i>et al.</i>, 2015)
;
_diffrn_ambient_temperature      95
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an AtlasS2 detector'
_diffrn_measurement_method       '\w/ scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10796
_diffrn_reflns_theta_full        68.1328
_diffrn_reflns_theta_max         76.2582
_diffrn_reflns_theta_min         3.8557
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5319
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details
;  Since the Flack parameter turned out to
equal to 0.012(13) in the final stage of refinement it
was set to 0. 726 Friedel pairs used in the refinement.
;
_refine_ls_abs_structure_Flack   0.0
_refine_ls_extinction_coef       91E1(16)
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_ref   2.21
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    22
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.0347
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                1588
_reflns_number_total             1592
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            eb2010sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P -2x;-2yac;2zac'
_cod_original_formula_sum        'C12 H17 N4 O6 P1'
_cod_database_code               2243197
_cod_database_fobs_code          2243197