#------------------------------------------------------------------------------
#$Date: 2017-03-05 21:59:09 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/17/8101767.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101767
loop_
_publ_author_name
'H. Hemissi'
'S. Abid'
'M. Rzaigui'
_publ_section_title
;
Crystal structure of tetrakis(4-methoxybenzyl-ammonium) cyclotetraphosphate 
tetrahydrate, (C₈H₁₂NO)₄[P₄O₁₂] · 4H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für 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/[σ²(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 
;
_cod_original_cell_volume        2157.1(6)
_cod_original_formula_sum        'C32 H56 N4 O20 P4 '
_cod_database_code               8101767
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,1/2+y,   -z'
'   -x,   -y,   -z'
'1/2+x,1/2-y,   +z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_refinement_flags
_atom_site_calc_flag
_atom_site_calc_attached_atom
P1 0.49722(3) 0.14800(4) 0.41951(2) 0.03018(10) Uani 1 4 e . d P
P2 0.49919(3) 0.17511(4) 0.58298(2) 0.03214(10) Uani 1 4 e . d P
O1 0.43576(9) 0.24297(12) 0.36003(7) 0.0448(3) Uani 1 4 e . d P
O2 0.61073(8) 0.15043(12) 0.43866(7) 0.0418(3) Uani 1 4 e . d O
O3 0.45533(8) 0.1745(1) 0.49321(7) 0.0452(3) Uani 1 4 e . d O
O4 0.40759(9) 0.1959(1) 0.61280(7) 0.0526(4) Uani 1 4 e . d O
O5 0.54364(8) 0.01427(11) 0.60143(7) 0.0439(3) Uani 1 4 e . d O
O6 0.58859(9) 0.27206(12) 0.60655(7) 0.0457(3) Uani 1 4 e . d O
O7 0.22493(8) 0.10352(13) 0.48678(7) 0.0508(4) Uani 1 4 e . d O
O8 1.0112(1) 1.0070(2) 0.70153(11) 0.0901(6) Uani 1 4 e . d O
O9 0.9742(2) 0.8807(2) 0.92600(10) 0.0982(7) Uani 1 4 e . d O
O10 0.7787(2) 0.3737(3) 0.95484(12) 0.1185(9) Uani 1 4 e . d O
N1 0.72114(11) 0.5590(2) 0.62621(8) 0.0463(4) Uani 1 4 e . d N
N2 0.77067(10) 0.0897(2) 0.63409(9) 0.0446(4) Uani 1 4 e . d N
C1 0.7629(1) 0.4892(2) 0.70108(11) 0.0501(5) Uani 1 4 e . d C
C2 0.82110(13) 0.5946(2) 0.75914(9) 0.0394(4) Uani 1 4 e . d C
C3 0.7731(2) 0.6696(2) 0.80639(12) 0.0553(6) Uani 1 4 e . d C
C4 0.8261(2) 0.7626(2) 0.86019(13) 0.0657(7) Uani 1 4 e . d C
C5 0.9289(2) 0.7859(2) 0.86802(11) 0.0608(6) Uani 1 4 e . d C
C6 0.9783(2) 0.7137(3) 0.82152(12) 0.0622(6) Uani 1 4 e . d C
C7 0.9239(1) 0.6172(2) 0.76723(11) 0.0527(6) Uani 1 4 e . d C
C8 1.0708(3) 0.9309(4) 0.9256(2) 0.1065(11) Uani 1 4 e . d C
C9 0.7777(1) 0.0075(2) 0.70618(12) 0.0528(5) Uani 1 4 e . d C
C10 0.7810(1) 0.1058(2) 0.77162(11) 0.0507(5) Uani 1 4 e . d C
C11 0.6941(2) 0.1322(3) 0.7974(1) 0.0720(8) Uani 1 4 e . d C
C12 0.6966(2) 0.2217(3) 0.8572(2) 0.0830(9) Uani 1 4 e . d C
C13 0.7857(2) 0.2883(3) 0.89431(13) 0.0730(8) Uani 1 4 e . d C
C14 0.8732(2) 0.2660(3) 0.86979(13) 0.0696(7) Uani 1 4 e . d C
C15 0.8713(2) 0.1752(2) 0.80900(13) 0.0621(6) Uani 1 4 e . d C
C16 0.8618(4) 0.4517(4) 0.9900(2) 0.128(1) Uani 1 4 e . d C
H1 0.1912 0.1774 0.4734 0.061 Uiso 1 4 e . c H
H2 0.2743 0.1319 0.5133 0.064 Uiso 1 4 e . c H
H3 1.0286 1.0791 0.6575 0.139 Uiso 1 4 e . c H
H4 1.0192 0.9006 0.6810 0.125 Uiso 1 4 e . c H
H5 0.6792 0.6310 0.6310 0.059 Uiso 1 4 e . c H
H6 0.6939 0.4978 0.5899 0.056 Uiso 1 4 e . c H
H7 0.7673 0.6008 0.6062 0.082 Uiso 1 4 e . c H
H8 0.7092 0.4562 0.7203 0.053 Uiso 1 4 e . c H
H9 0.8089 0.4096 0.6915 0.058 Uiso 1 4 e . c H
H10 0.6991 0.6498 0.8038 0.094 Uiso 1 4 e . c H
H11 0.7901 0.8097 0.8940 0.088 Uiso 1 4 e . c H
H12 1.0698 0.9835 0.8715 0.135 Uiso 1 4 e . c H
H14 1.1212 0.8439 0.9388 0.151 Uiso 1 4 e . c H
H15 1.0483 0.7234 0.8219 0.091 Uiso 1 4 e . c H
H16 0.9544 0.5616 0.7327 0.077 Uiso 1 4 e . c H
H17 0.7193 0.1487 0.6242 0.046 Uiso 1 4 e . c H
H18 0.7655 0.0292 0.5929 0.069 Uiso 1 4 e . c H
H19 0.8237 0.1444 0.6375 0.056 Uiso 1 4 e . c H
H20 0.7173 -0.0551 0.6955 0.047 Uiso 1 4 e . c H
H21 0.8371 -0.0473 0.7088 0.056 Uiso 1 4 e . c H
H22 0.9293 0.1653 0.7871 0.050 Uiso 1 4 e . c H
H23 0.9280 0.3196 0.8869 0.083 Uiso 1 4 e . c H
H24 0.9216 0.3680 1.0116 0.166 Uiso 1 4 e . c H
H27 0.6284 0.2404 0.8792 0.097 Uiso 1 4 e . c H
H28 0.6259 0.0822 0.7707 0.089 Uiso 1 4 e . c H
H26 0.8806 0.5124 0.9465 0.176 Uiso 1 4 e . c H
H25 0.8374 0.5127 1.0382 0.191 Uiso 1 4 e . c H
H13 1.0903 1.0176 0.9721 0.167 Uiso 1 4 e . c H
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 64 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P 0 8 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 40 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 8 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 112 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 -3 3
0 -3 -7
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O2 121.45(9) . . . yes
O1 P1 O3 105.97(9) . . . yes
O1 P1 O5 106.26(8) . . . yes
O2 P1 O3 111.06(8) . . . yes
O2 P1 O5 110.06(8) . . . yes
O3 P1 O5 99.76(9) . . . yes
P2 P1 P2 95.90(2) 3_656 3_656 3_656 yes
O6 P2 O4 120.71(10) . . . yes
O6 P2 O3 111.61(9) . . . yes
O6 P2 O5 105.22(8) . . . yes
O6 P2 O3 116.49(7) . . . yes
O4 P2 O3 104.29(9) . . . yes
O4 P2 O5 110.19(9) . . . yes
O3 P2 O5 103.64(9) . . . yes
P1 P2 P1 84.10(2) 3_656 3_656 3_656 yes
P2 O3 P1 62.52(6) . . . yes
P2 O5 P1 136.25(9) . . . yes
P2 O5 P1 59.90(5) . . . yes
P1 O5 P1 97.73(7) 3_656 3_656 3_656 yes
C8 O9 C5 116.3(3) . . . yes
C16 O10 C13 118.0(4) . . . yes
N1 C1 C2 112.2(2) . . . yes
C7 C2 C3 118.3(2) . . . yes
C7 C2 C1 120.6(2) . . . yes
C4 C3 C2 121.2(3) . . . yes
C3 C4 C5 120.5(3) . . . yes
C6 C5 C4 119.5(3) . . . yes
C6 C5 O9 125.8(3) . . . yes
C4 C5 O9 114.7(3) . . . yes
C5 C6 C7 119.7(3) . . . yes
C2 C7 C6 120.8(2) . . . yes
C10 C9 N2 112.2(2) . . . yes
C11 C10 C15 117.5(3) . . . yes
C11 C10 C9 121.2(3) . . . yes
C12 C11 C10 121.6(3) . . . yes
C11 C12 C13 120.7(3) . . . yes
C12 C13 O10 115.2(3) . . . yes
C12 C13 C14 119.4(3) . . . yes
C13 C14 C15 120.2(3) . . . yes
C14 C15 C10 120.6(3) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.469(2) . . yes
P1 O2 1.475(1) . . yes
P1 O3 1.592(2) . . yes
P1 O5 1.597(1) . . yes
P1 P2 2.9607(9) . . yes
P1 P2 2.9673(9) . . yes
P2 O6 1.468(2) . . yes
P2 O4 1.472(2) . . yes
P2 O3 1.587(2) . . yes
P2 O5 1.593(1) . . yes
O1 O3 2.445(2) . . yes
O1 O5 2.454(2) . . yes
O1 O2 2.568(2) . . yes
O2 O5 2.518(2) . . yes
O2 O3 2.529(2) . . yes
O3 O4 2.417(2) . . yes
O3 O5 2.438(2) . . yes
O3 O5 2.500(2) . . yes
O3 O6 2.527(2) . . yes
O4 O5 2.515(2) . . yes
O4 O6 2.555(2) . . yes
O5 O6 2.433(2) . . yes
O9 C8 1.377(4) . . yes
O9 C5 1.382(3) . . yes
O10 C16 1.344(6) . . yes
O10 C13 1.370(4) . . yes
N1 C1 1.479(3) . . yes
N2 C9 1.491(3) . . yes
C1 C2 1.497(3) . . yes
C2 C7 1.365(3) . . yes
C2 C3 1.377(3) . . yes
C3 C4 1.355(4) . . yes
C4 C5 1.367(4) . . yes
C5 C6 1.366(4) . . yes
C6 C7 1.388(4) . . yes
C9 C10 1.481(4) . . yes
C10 C11 1.381(4) . . yes
C10 C15 1.386(4) . . yes
C11 C12 1.353(5) . . yes
C12 C13 1.362(5) . . yes
C13 C14 1.370(5) . . yes
C14 C15 1.376(4) . . yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H1 O2 0.82 1.93 2.743(2) 178.2 4_455
O8 H4 O1 1.06 1.80 2.828(3) 163.8 2_656
N1 H5 O1 0.88 1.97 2.836(2) 167.6 3_666
N1 H6 O7 0.87 2.22 2.945(3) 140.7 4
N1 H7 O2 0.88 2.05 2.914(2) 166.7 2_656
N2 H17 O6 0.86 2.04 2.898(2) 173.5 .
N2 H18 O7 0.92 1.92 2.829(3) 171.8 3_656
N2 H19 O4 0.86 1.96 2.780(2) 158.2 4
