(<i>m</i>-Phenylenedimethylene)diammonium <i>p</i>-nitrophenylphosphate perchlorate
Tesema, Yohannes T.; Yisgedu, Teshome B.; Butcher, Ray J.; Gultneh, Yilma; Ahvazi, Bijan; Acta Crystallographica Section E 64 (2008) o377–o378; doi:10.1107/S1600536807068638

data_2217421
_publ_section_title
;
 (<i>m</i>-Phenylenedimethylene)diammonium
 <i>p</i>-nitrophenylphosphate perchlorate
;
_journal_coeditor_code           BQ2059
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o377
_journal_page_last               o378
_journal_paper_doi               10.1107/S1600536807068638
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H14 N2 2+, C12 H8 N2 O8 P -, Cl O4 -'
_chemical_formula_moiety         'C8 H14 N2 2+, C12 H8 N2 O8 P -, Cl O4 -'
_chemical_formula_sum            'C20 H22 Cl N4 O12 P'
_chemical_formula_weight         576.84
_chemical_name_systematic
;
(m-Phenylenedimethylene)diammonium p-nitrophenylphosphate perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.220(10)
_cell_angle_beta                 94.320(10)
_cell_angle_gamma                106.060(10)
_cell_formula_units_Z            2
_cell_length_a                   8.337(2)
_cell_length_b                   11.623(3)
_cell_length_c                   13.535(3)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.511
_cell_measurement_theta_min      2.534
_cell_volume                     1255.6(5)
_computing_cell_refinement       'XSCANS  (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS  (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL  (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3673
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3388
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+1.9482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                2390
_reflns_number_total             3388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2059.cif
_cod_data_source_block           I
_cod_database_code               2217421
_cod_database_fobs_code          2217421