Structural Characterization of a New Organic Cyclotetraphosphate, [C~4~H~8~N~2~H~4~]~2~P~4~O~12~·4H~2~O
Hemissi, Hanène; Abid, Sonia; Rzaigui, Mohamed; Analytical Sciences: X-ray Structure Analysis Online 20 (2004) x1–x2; doi:10.2116/analscix.20.x1

data_1100690
_publ_section_title
;
Structural Characterization of a New Organic Cyclotetraphosphate, 
[C~4~H~8~N~2~H~4~]~2~P~4~O~12~&#x00B7;4H~2~O
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_journal_name_full
;
Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x1
_journal_page_last               x2
_journal_paper_doi               10.2116/analscix.20.x1
_journal_volume                  20
_journal_year                    2004
_chemical_formula_moiety         'C4 H16 N2 O8 P2'
_chemical_formula_sum            'C8 H32 N4 O16 P4'
_chemical_formula_weight         564.25
_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                98.17(2)
_cell_angle_beta                 109.89(2)
_cell_angle_gamma                82.79(2)
_cell_formula_units_Z            1
_cell_length_a                   7.733(3)
_cell_length_b                   10.511(2)
_cell_length_c                   7.715(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      10.0
_cell_measurement_theta_min      8.0
_cell_volume                     581.7(3)
_diffrn_ambient_temperature      296
_diffrn_measurement_device       MACH3
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.09465
_diffrn_orient_matrix_UB_12      0.06406
_diffrn_orient_matrix_UB_13      -0.03452
_diffrn_orient_matrix_UB_21      -0.09901
_diffrn_orient_matrix_UB_22      0.07207
_diffrn_orient_matrix_UB_23      -0.00769
_diffrn_orient_matrix_UB_31      -0.01678
_diffrn_orient_matrix_UB_32      0.00174
_diffrn_orient_matrix_UB_33      0.13405
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.01750
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4351
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0.16
_diffrn_standards_interval_count 0
_diffrn_standards_number         2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       parallelipedic
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_reflns_number_gt                3006
_reflns_number_total             4154
_reflns_threshold_expression     I>3.00\s(I)
_cod_depositor_comments
;
Changed the order of tags in '_atom_site' loop after consulting the original 
paper. Also, added Hall spacegroup symbol.

Antanas Vaitkus,
2015-03-19
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_cod_database_code               1100690