#------------------------------------------------------------------------------
#$Date: 2018-08-26 03:52:25 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210150 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/84/4308430.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_4308430
loop_
_publ_author_name
'Lin, Chia-Her'
'Wang, Sue-Lein'
_publ_section_title
;
 New Titanium and Nickel Gallophosphates with Layered Structures
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              251
_journal_page_last               257
_journal_paper_doi               10.1021/ic0494556
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C4 H18 Ga2.5 N3 Ni0.5 O17 P3.5'
_chemical_formula_weight         692.26
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.2850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.8363(12)
_cell_length_b                   11.9546(7)
_cell_length_c                   16.4577(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3643.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9395
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    4.587
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.00022(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.623
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0737P)²+48.2104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                3584
_reflns_number_total             3871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0494556si20040428_062930.cif
_cod_data_source_block           NGP-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_formula_sum        'C4 H18 Ga2.50 N3 Ni0.50 O17 P3.50'
_cod_database_code               4308430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.03691(3) -0.42983(4) 0.14327(3) 0.01272(18) Uani 1 1 d . . .
Ga2 Ga 0.00944(3) 0.07863(4) 0.07723(3) 0.0126(2) Uani 0.859(4) 1 d P . .
Ni2 Ni 0.00944(3) 0.07863(4) 0.07723(3) 0.0126(2) Uani 0.14 1 d P . .
Ga3 Ga -0.06684(3) -0.19539(4) 0.08699(3) 0.0120(2) Uani 0.899(4) 1 d P . .
Ni3 Ni -0.06684(3) -0.19539(4) 0.08699(3) 0.0120(2) Uani 0.10 1 d P . .
P1 P 0.0000 -0.01913(14) 0.2500 0.0135(3) Uani 1 2 d S . .
P2 P 0.02951(7) -0.66468(10) 0.04826(8) 0.0133(3) Uani 1 1 d . . .
P3 P -0.11573(7) -0.42214(10) 0.14333(8) 0.0135(3) Uani 1 1 d . . .
P4 P 0.14443(7) 0.01627(10) 0.05088(8) 0.0146(3) Uani 1 1 d . . .
O1 O -0.0610(2) -0.0932(3) 0.1823(2) 0.0179(7) Uani 1 1 d . . .
O2 O 0.0302(2) 0.0583(3) 0.2011(2) 0.0188(7) Uani 1 1 d . . .
O3 O 0.0655(2) -0.5784(3) 0.1249(2) 0.0181(7) Uani 1 1 d . . .
O4 O 0.03768(19) -0.3855(3) 0.0327(2) 0.0173(7) Uani 1 1 d . . .
O5 O -0.08308(19) -0.2973(3) -0.0142(2) 0.0163(7) Uani 1 1 d . . .
O6 O 0.0072(2) 0.2378(3) 0.0904(2) 0.0185(7) Uani 1 1 d . . .
O7 O -0.04998(19) -0.4757(3) 0.1402(3) 0.0195(7) Uani 1 1 d . . .
O8 O -0.1203(2) -0.2959(3) 0.1270(3) 0.0191(7) Uani 1 1 d . . .
O9 O 0.11261(19) -0.4448(3) 0.2626(2) 0.0184(7) Uani 1 1 d . . .
O10 O -0.1839(2) -0.4789(3) 0.0702(2) 0.0219(8) Uani 1 1 d . . .
O11 O 0.11270(19) 0.0537(3) 0.1144(2) 0.0185(7) Uani 1 1 d . . .
O12 O -0.09739(19) 0.0757(3) 0.0142(2) 0.0177(7) Uani 1 1 d . . .
O13 O -0.15256(18) -0.1165(3) 0.0024(2) 0.0167(7) Uani 1 1 d . . .
O14 O 0.2208(2) -0.0320(3) 0.1105(3) 0.0251(8) Uani 1 1 d . . .
O15 O -0.00102(18) -0.0925(3) 0.0525(2) 0.0134(6) Uani 1 1 d . . .
O16 O 0.02517(19) -0.2711(3) 0.1645(2) 0.0163(7) Uani 1 1 d . . .
N1 N -0.2483(6) 0.3241(11) 0.4167(7) 0.102(4) Uani 1 1 d D . .
N2 N -0.1939(6) 0.3169(10) 0.2396(8) 0.124(5) Uani 1 1 d D . .
N3 N -0.0518(7) 0.2845(11) 0.2139(9) 0.118(4) Uani 1 1 d D . .
C4 C -0.1298(7) 0.2575(13) 0.1508(10) 0.112(5) Uani 1 1 d D . .
C3 C -0.1717(8) 0.2200(16) 0.1997(10) 0.188(13) Uani 1 1 d D . .
C2 C -0.2380(10) 0.2774(15) 0.2855(11) 0.160(9) Uani 1 1 d D . .
C1 C -0.2513(10) 0.3765(15) 0.3325(9) 0.174(11) Uani 1 1 d D . .
O17 O 0.1639(9) -0.294(2) 0.047(2) 0.38(2) Uani 1 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'
Ni Ni 0.3393 1.1124 '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'
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_3
_geom_angle_publ_flag
O7 Ga1 O9 109.79(16) . . ?
O7 Ga1 O4 119.23(16) . . ?
O9 Ga1 O4 130.88(16) . . ?
O7 Ga1 O3 95.18(16) . . ?
O9 Ga1 O3 84.56(15) . . ?
O4 Ga1 O3 88.15(15) . . ?
O7 Ga1 O16 95.17(15) . . ?
O9 Ga1 O16 91.12(15) . . ?
O4 Ga1 O16 87.56(15) . . ?
O3 Ga1 O16 169.61(15) . . ?
O2 Ga2 O6 90.59(15) . . ?
O2 Ga2 O11 88.22(16) . . ?
O6 Ga2 O11 101.22(16) . . ?
O2 Ga2 O12 102.03(16) . . ?
O6 Ga2 O12 89.81(15) . . ?
O11 Ga2 O12 164.92(15) . . ?
O2 Ga2 O15 172.11(15) . 5 ?
O6 Ga2 O15 92.45(14) . 5 ?
O11 Ga2 O15 84.04(14) . 5 ?
O12 Ga2 O15 85.26(14) . 5 ?
O2 Ga2 O15 92.09(14) . . ?
O6 Ga2 O15 173.26(15) . . ?
O11 Ga2 O15 85.04(14) . . ?
O12 Ga2 O15 83.58(13) . . ?
O15 Ga2 O15 85.69(13) 5 . ?
OO13 Ga3 O8 93.57(15) . . ?
O13 Ga3 O1 88.28(15) . . ?
O8 Ga3 O1 87.06(15) . . ?
O13 Ga3 O5 87.04(15) . . ?
O8 Ga3 O5 90.09(15) . . ?
O1 Ga3 O5 174.36(15) . . ?
O13 Ga3 O16 173.76(14) . . ?
O8 Ga3 O16 92.00(15) . . ?
O1 Ga3 O16 94.82(15) . . ?
O5 Ga3 O16 90.13(14) . . ?
O13 Ga3 O15 91.23(14) . . ?
O8 Ga3 O15 175.16(14) . . ?
O1 Ga3 O15 92.47(14) . . ?
O5 Ga3 O15 90.78(14) . . ?
O16 Ga3 O15 83.23(14) . . ?
O1 P1 O1 109.3(3) . 2 ?
O1 P1 O2 109.1(2) . 2 ?
O1 P1 O2 111.69(19) 2 2 ?
O1 P1 O2 111.69(19) . . ?
O1 P1 O2 109.10(19) 2 . ?
O2 P1 O2 105.9(3) 2 . ?
O5 P2 O3 109.7(2) 5_545 . ?
O5 P2 O6 111.3(2) 5_545 1_545 ?
O3 P2 O6 106.0(2) . 1_545 ?
O5 P2 O4 108.97(19) 5_545 5_545 ?
O3 P2 O4 110.9(2) . 5_545 ?
O6 P2 O4 110.0(2) 1_545 5_545 ?
O8 P3 O7 113.0(2) . . ?
O8 P3 O10 109.8(2) . . ?
O7 P3 O10 108.0(2) . . ?
O8 P3 O9 108.7(2) . 2 ?
O7 P3 O9 109.4(2) . 2 ?
O10 P3 O9 107.9(2) . 2 ?
O12 P4 O11 110.3(2) 5 . ?
O12 P4 O13 111.3(2) 5 5 ?
O11 P4 O13 110.7(2) . 5 ?
O12 P4 O14 108.5(2) 5 . ?
O11 P4 O14 108.3(2) . . ?
O13 P4 O14 107.6(2) 5 . ?
P1 O1 Ga3 132.3(2) . . ?
P1 O2 Ga2 133.9(2) . . ?
P2 O3 Ga1 132.4(2) . . ?
P2 O4 Ga1 122.1(2) 5_545 . ?
P2 O5 Ga3 128.6(2) 5_545 . ?
P2 O6 Ga2 132.4(2) 1_565 . ?
P3 O7 Ga1 138.2(2) . . ?
P3 O8 Ga3 132.1(2) . . ?
P3 O9 Ga1 131.3(2) 2 . ?
P4 O11 Ga2 125.6(2) . . ?
P4 O12 Ga2 125.7(2) 5 . ?
P4 O13 Ga3 118.9(2) 5 . ?
Ni1 O15 Ga2 0.00(4) 5 5 ?
Ni1 O15 Ga2 94.31(13) 5 . ?
Ga1 O15 Ga2 94.31(13) 5 . ?
Ni1 O15 Ga3 124.63(16) 5 . ?
Ga2 O15 Ga3 124.63(16) 5 . ?
Ga2 O15 Ga3 123.04(16) . . ?
Ga1 O16 Ga3 119.49(17) . . ?
C3 N2 C2 111.0(11) . . ?
C3 C4 N3 113.7(13) . . ?
C4 C3 N2 112.0(16) . . ?
C1 C2 N2 107.9(13) . . ?
N1 C1 C2 101.9(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O7 1.870(4) . ?
Ga1 O9 1.881(3) . ?
Ga1 O4 1.903(3) . ?
Ga1 O3 1.941(3) . ?
Ga1 O16 1.965(3) . ?
Ga2 O2 1.896(3) . ?
Ga2 O6 1.918(4) . ?
Ga2 O11 1.971(4) . ?
Ga2 O12 1.979(4) . ?
Ga2 O15 2.067(3) 5 ?
Ga2 O15 2.078(3) . ?
Ga3 O13 1.933(3) . ?
Ga3 O8 1.946(3) . ?
Ga3 O1 1.947(3) . ?
Ga3 O5 1.964(3) . ?
Ga3 O16 1.970(3) . ?
Ga3 O15 2.105(3) . ?
P1 O1 1.531(4) . ?
P1 O1 1.531(4) 2 ?
P1 O2 1.538(4) 2 ?
P1 O2 1.538(4) . ?
P2 O5 1.530(4) 5_545 ?
P2 O3 1.533(3) . ?
P2 O6 1.534(4) 1_545 ?
P2 O4 1.544(4) 5_545 ?
P3 O8 1.529(4) . ?
P3 O7 1.534(4) . ?
P3 O10 1.536(4) . ?
P3 O9 1.543(4) 2 ?
P4 O12 1.535(4) 5 ?
P4 O11 1.537(4) . ?
P4 O13 1.539(4) 5 ?
P4 O14 1.548(4) . ?
O4 P2 1.544(4) 5_545 ?
O5 P2 1.530(4) 5_545 ?
O6 P2 1.534(4) 1_565 ?
O9 P3 1.543(4) 2 ?
O12 P4 1.535(4) 5 ?
O13 P4 1.539(4) 5 ?
O15 Ni1 2.067(3) 5 ?
O15 Ga1 2.067(3) 5 ?
N1 C1 1.495(6) . ?
N2 C3 1.505(6) . ?
N2 C2 1.509(6) . ?
N3 C4 1.509(6) . ?
C4 C3 1.502(6) . ?
C2 C1 1.509(6) . ?
