#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004032.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_1004032
loop_
_publ_author_name
'Josien, L.'
'Simon, A.'
'Gramlich, V.'
'Patarin, J.'
_publ_section_title
;
 Hydrothermal synthesis and characterization of the new layered
 fluorogallophosphate Mu-23
;
_journal_issue                   7
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              1614
_journal_page_last               1620
_journal_paper_doi
10.1002/1521-3765(20020402)8:7<1614::AID-CHEM1614>3.0.CO;2-T
_journal_volume                  8
_journal_year                    2002
_chemical_formula_sum            'C12 H43 F6 Ga5 N4 O22 P4'
_chemical_formula_weight         1181.98
_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
_cell_angle_alpha                98.36(5)
_cell_angle_beta                 100.18(8)
_cell_angle_gamma                115.84(7)
_cell_formula_units_Z            1
_cell_length_a                   8.735(11)
_cell_length_b                   8.864(5)
_cell_length_c                   12.636(10)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     838.9(13)
_computing_cell_refinement       'SIEMENS SHELXTL Plus'
_computing_data_collection       'SIEMENS SHELXTL Plus'
_computing_data_reduction        'SIEMENS SHELXTL Plus'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SYNTEX P21 4-circle diffractometer'
_diffrn_measurement_method       'ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2975
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    4.280
_exptl_absorpt_correction_T_max  .46
_exptl_absorpt_correction_T_min  .26
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.340
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.957
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.958
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_obs          0.0255
_refine_ls_shift/esd_max         0.021
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0652
_refine_ls_wR_factor_obs         0.0641
_reflns_number_observed          2432
_reflns_number_total             2975
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1004032
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ga1 Ga 0.0000 0.5000 0.0000 0.00893(12) Uani 1 d S
Ga2 Ga 0.27456(5) 0.03080(4) 0.00642(3) 0.00971(10) Uani 1 d .
Ga3 Ga 0.73844(5) 0.37774(5) -0.27681(3) 0.01065(11) Uani 1 d D
P1 P 0.60563(11) 0.22351(11) -0.07886(7) 0.0097(2) Uani 1 d .
P2 P 0.09343(11) 0.24599(10) 0.10892(7) 0.0093(2) Uani 1 d .
O4 O 0.1917(3) 0.1410(3) 0.0939(2) 0.0155(5) Uani 1 d .
O8 O 0.6693(4) 0.1434(3) -0.3506(2) 0.0177(5) Uani 1 d D
H8X H 0.6497(36) 0.0624(14) -0.3182(15) 0.040 Uiso 1 d D
H8Y H 0.6646(58) 0.1135(23) -0.4198(12) 0.040 Uiso 1 d D
O6 O 0.4394(3) 0.1950(3) -0.0410(2) 0.0148(5) Uani 1 d .
F2 F 0.9032(3) 0.4362(3) -0.3618(2) 0.0184(4) Uani 1 d .
F1 F 0.9331(2) 0.4031(2) -0.1601(2) 0.0136(4) Uani 1 d .
O3 O 0.1911(3) 0.3793(3) 0.2189(2) 0.0136(5) Uani 1 d .
O5 O 0.3882(3) -0.0501(3) 0.0988(2) 0.0151(5) Uani 1 d .
O9 O 0.2324(3) 0.6451(3) -0.0122(2) 0.0126(5) Uani 1 d .
O7 O 0.5859(3) 0.2800(3) -0.1855(2) 0.0142(5) Uani 1 d .
F3 F 0.5600(3) 0.3730(3) -0.3836(2) 0.0187(4) Uani 1 d .
O2 O -0.0936(3) 0.1177(3) 0.1159(2) 0.0127(5) Uani 1 d .
N1 N -0.1090(4) 0.7169(4) 0.3029(3) 0.0235(7) Uani 1 d .
H1A H -0.0390(4) 0.6667(4) 0.3020(3) 0.035 Uiso 0.50 d PR
O2W O 0.8770(4) 0.2280(4) 0.3290(3) 0.0399(8) Uani 1 d DU
H5W H 0.9416(4) 0.3390(4) 0.3470(3) 0.040 Uiso 1 d RD
H4W H 0.8568(4) 0.1897(4) 0.2582(3) 0.040 Uiso 1 d RD
O1W O 0.6952(4) 0.0253(4) 0.4511(2) 0.0311(7) Uani 1 d DU
H1W H 0.7530(4) 0.0892(4) 0.4115(2) 0.040 Uiso 1 d RD
H2W H 0.5845(4) -0.0403(4) 0.4167(2) 0.040 Uiso 1 d RD
N4 N -0.4156(4) 0.4343(4) 0.3329(3) 0.0203(7) Uani 1 d .
H4A H -0.4854(4) 0.4846(4) 0.3341(3) 0.030 Uiso 1 d R
C2 C -0.2720(5) 0.6120(5) 0.2109(3) 0.0261(9) Uani 1 d .
H2A H -0.2416(5) 0.6071(5) 0.1415(3) 0.039 Uiso 1 d R
H2B H -0.3463(5) 0.6661(5) 0.2096(3) 0.039 Uiso 1 d R
C5 C -0.2517(5) 0.5414(5) 0.4258(3) 0.0234(9) Uani 1 d .
H5C H -0.1767(5) 0.4881(5) 0.4274(3) 0.035 Uiso 1 d R
H5D H -0.2823(5) 0.5464(5) 0.4951(3) 0.035 Uiso 1 d R
C6 C -0.1551(5) 0.7212(5) 0.4114(3) 0.0249(9) Uani 1 d .
H6A H -0.2276(5) 0.7769(5) 0.4142(3) 0.037 Uiso 1 d R
H6B H -0.0488(5) 0.7876(5) 0.4709(3) 0.037 Uiso 1 d R
C3 C -0.3705(5) 0.4324(5) 0.2243(3) 0.0257(9) Uani 1 d .
H3A H -0.4768(5) 0.3680(5) 0.1646(3) 0.038 Uiso 1 d R
H3B H -0.2995(5) 0.3752(5) 0.2205(3) 0.038 Uiso 1 d R
C8 C -0.0124(6) 0.8945(6) 0.2886(4) 0.0417(12) Uani 1 d .
H8A H 0.0154(6) 0.8882(6) 0.2184(4) 0.063 Uiso 1 d R
H8B H -0.0848(6) 0.9505(6) 0.2905(4) 0.063 Uiso 1 d R
H8C H 0.0948(6) 0.9598(6) 0.3475(4) 0.063 Uiso 1 d R
C7 C -0.5160(6) 0.2550(5) 0.3455(4) 0.0326(10) Uani 1 d .
H7A H -0.6207(6) 0.1890(5) 0.2849(4) 0.049 Uiso 1 d R
H7B H -0.4419(6) 0.2007(5) 0.3462(4) 0.049 Uiso 1 d R
H7C H -0.5483(6) 0.2602(5) 0.4142(4) 0.049 Uiso 1 d R
O1 O 0.0718(3) 0.3216(3) 0.0113(2) 0.0121(5) Uani 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
