Crystal structure of tetrakis(4-methoxybenzyl-ammonium) cyclotetraphosphate tetrahydrate, (C~8~H~12~NO)~4~[P~4~O~12~] · 4H~2~O
H. Hemissi; S. Abid; M. Rzaigui; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 265–266; doi:

data_8101767
_publ_section_title
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Crystal structure of tetrakis(4-methoxybenzyl-ammonium) cyclotetraphosphate 
tetrahydrate, (C~8~H~12~NO)~4~[P~4~O~12~] &#x00B7; 4H~2~O
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              265
_journal_page_last               266
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '4 C8H14N +, P4O12 4-, 4H2O'
_chemical_formula_sum            'C32 H56 N4 O20 P4'
_chemical_formula_weight         940.70
_chemical_name_systematic
' tetrakis(4-methoxybenzylammonium) cyclotetraphosphate tetrahydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.412(2)
_cell_length_b                   9.160(2)
_cell_length_c                   18.128(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      9.73
_cell_measurement_theta_min      8.12
_cell_volume                     2157.0(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997) [5]'
_computing_publication_material  'teXsan for Windows (MSC, 1997) [5]'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997) [5]'
_computing_structure_solution    'SIR92 [6]'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       omega-2theta
_diffrn_orient_matrix_UB_11      -0.00958
_diffrn_orient_matrix_UB_12      0.04144
_diffrn_orient_matrix_UB_13      0.04881
_diffrn_orient_matrix_UB_21      0.07624
_diffrn_orient_matrix_UB_22      0.01131
_diffrn_orient_matrix_UB_23      0.01909
_diffrn_orient_matrix_UB_31      -0.00465
_diffrn_orient_matrix_UB_32      0.10036
_diffrn_orient_matrix_UB_33      -0.02230
_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  0.01850
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7512
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.59
_diffrn_standards_interval_count 400
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             992.00
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.756
_refine_ls_goodness_of_fit_ref   1.760
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00020|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0430
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                3638
_reflns_number_total             7270
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            1267-1516.cff
_cod_data_source_block           hemissi-4mba-ctp-th
_cod_depositor_comments
;
 Changing the values of the '_atom_site_label' and related data items
 (e. g. '_atom_site_aniso_label') to match each other in order to relate
 data from different loops.

 Antanas Vaitkus,
 2017-03-03

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
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_cod_original_cell_volume        2157.1(6)
_cod_original_formula_sum        'C32 H56 N4 O20 P4 '
_cod_database_code               8101767