Reinvestigation of 4-methylanilinium dihydrogen phosphite
Fejfarová, Karla; Jarošová, Markéta; Halime, Ilhame; Lachkar, Mohammed; El Bali, Brahim; Acta Crystallographica Section E 66 (2010) o1391–; doi:10.1107/S1600536810017563

data_2226113
_publ_section_title
;
 Reinvestigation of 4-methylanilinium dihydrogen phosphite
;
_journal_coeditor_code           FK2019
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1391
_journal_paper_doi               10.1107/S1600536810017563
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H10 N +, H2 P O3 -'
_chemical_formula_moiety         'C7 H10 N +, H2 O3 P -'
_chemical_formula_sum            'C7 H12 N O3 P'
_chemical_formula_weight         189.15
_chemical_name_systematic
;
4-methylanilinium dihydrogen phosphite
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.253(7)
_cell_angle_beta                 76.304(6)
_cell_angle_gamma                82.771(6)
_cell_formula_units_Z            4
_cell_length_a                   9.3053(7)
_cell_length_b                   9.4087(7)
_cell_length_c                   11.3432(8)
_cell_measurement_reflns_used    1617
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.5000
_cell_measurement_theta_min      2.9889
_cell_volume                     906.99(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2010)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2010)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Oxford Diffraction XCalibur 2 with area-detector Sapphire 2'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11211
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program CrysAlis RED
(Oxford Diffraction, 2006)
;
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.38476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.5360
_exptl_crystal_size_mid          0.1991
_exptl_crystal_size_min          0.0996
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.94
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    84
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3787
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0057
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0016I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                1948
_reflns_number_total             3787
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fk2019.cif
_cod_data_source_block           I
_cod_database_code               2226113
_cod_database_fobs_code          2226113