Crystal Structure of a Hybrid Cyclohexaphosphate: [o-C7H10NO]4Li2P6O18·5H2O
RAOUDHA, Bel Haj Salah; LAMIA, Khedhiri; MOHAMED, Rzaigui; X-ray Structure Analysis Online 26 (2010) 45–; doi:10.2116/xraystruct.26.45

data_1549639
_publ_section_title
;
 Crystal Structure of a Hybrid Cyclohexaphosphate:
 [o-C7H10NO]4Li2P6O18&#x00B7;5H2O
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              45
_journal_paper_doi               10.2116/xraystruct.26.45
_journal_volume                  26
_journal_year                    2010
_chemical_formula_sum            'C28 H50 Li2 N4 O27 P6'
_chemical_formula_weight         1074.44
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.964(3)
_cell_length_b                   9.417(4)
_cell_length_c                   23.520(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      9.93
_cell_measurement_theta_min      8.57
_cell_volume                     4422(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_orient_matrix_UB_11      -0.01247
_diffrn_orient_matrix_UB_12      0.00685
_diffrn_orient_matrix_UB_13      -0.04109
_diffrn_orient_matrix_UB_21      -0.04729
_diffrn_orient_matrix_UB_22      0.02191
_diffrn_orient_matrix_UB_23      0.01092
_diffrn_orient_matrix_UB_31      0.01081
_diffrn_orient_matrix_UB_32      0.10368
_diffrn_orient_matrix_UB_33      0.00041
_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  0.00000
_diffrn_reflns_av_sigmaI/netI    0.126
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            8680
_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        -5.80
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            coulerless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      .
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2232.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.180
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     603
_refine_ls_number_reflns         5276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00106|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0680
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                5276
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_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            26_45_1.cif
_cod_data_source_block           '_0RAOUDHA_________________'
_cod_original_cell_volume        4421.8(17)
_cod_original_sg_symbol_H-M      'P n a 21   '
_cod_original_formula_sum        'C28 H50 Li2 N4 O27 P6 '
_cod_database_code               1549639