#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511943.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_4511943
loop_
_publ_author_name
'Wharmby, Michael T.'
'Snoyek, Malte'
'Rhauderwiek, Timo'
'Ritter, Knut'
'Stock, Norbert'
_publ_section_title
;
 Group 13 Metal Carboxylates: Using Molecular Clusters As Hybrid Building
 Units in a MIL-53 Type Framework
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5310
_journal_paper_doi               10.1021/cg501189n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2(C8 H6 Ga N O8)'
_chemical_formula_sum            'C16 H12 Ga2 N2 O16'
_chemical_formula_weight         627.72
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2013-12-22
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.985(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0568(3)
_cell_length_b                   17.3408(5)
_cell_length_c                   12.1952(3)
_cell_measurement_reflns_used    1792
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      60.0
_cell_measurement_theta_min      3.0
_cell_volume                     1972.10(10)
_computing_data_reduction
; 
  Absorb7 and Absorb-GUI, Angel and Gonzalez-Platas (2013)
  J. Appl. Cryst. 46:252-254
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007). 40, 609-613'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
    Reference Run
      Phi                  : 0.0
      Omega range          : 0.0 - 10.0
      Omega increment      : 10.0
      Exposure time [min]  : 1.5
      Frames               : 1
      Interval [h]         : 0.00

    Run #1
      Phi                  : 0.0
      Omega range          : 0.0 - 150.0
      Omega increment      : 1.0
      Exposure time [min]  : 2.0
      Frames               : 150

    Run #2
      Phi                  : 90.0
      Omega range          : 0.0 - 180.0
      Omega increment      : 1.0
      Exposure time [min]  : 2.0
      Frames               : 180
;
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       ψ-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32310
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.200
_diffrn_reflns_theta_min         2.150
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.830
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian integration over a grid
of 16 x 16 x 16 points =  4096 total grid points
  Based upon method of Burnham (1966)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0539P)²+1.6798P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4608
_reflns_number_total             5309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg501189n_si_004.cif
_cod_data_source_block           GaPTC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511941--4511944.cif.
;
_cod_database_code               4511943
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_correction_mu     2.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C3(H3), C5(H5)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ga1 Ga 0.53139(4) 0.14286(2) 0.28293(3) 0.01387(10) Uani 1 1 d .
O1 O 0.4237(2) 0.15200(12) 0.39340(19) 0.0165(4) Uani 1 1 d .
O2 O 0.3412(3) 0.23391(13) 0.4936(2) 0.0203(4) Uani 1 1 d .
O3 O 0.6433(2) 0.18121(12) 0.18683(19) 0.0181(4) Uani 1 1 d .
O4 O 0.7098(3) 0.28681(13) 0.1154(2) 0.0213(4) Uani 1 1 d .
O5 O 0.5002(3) 0.53634(12) 0.2360(2) 0.0203(4) Uani 1 1 d .
O6 O 0.3898(3) 0.52117(14) 0.3634(3) 0.0311(6) Uani 1 1 d .
O7 O 0.7096(3) 0.12588(15) 0.4252(2) 0.0206(4) Uani 1 1 d .
H7A H 0.786(7) 0.130(4) 0.421(6) 0.061(19) Uiso 1 1 d .
H7B H 0.716(7) 0.154(4) 0.475(6) 0.062(19) Uiso 1 1 d .
O8 O 0.3491(3) 0.15895(15) 0.1447(2) 0.0267(5) Uani 1 1 d .
H8A H 0.277(5) 0.136(3) 0.138(4) 0.030(12) Uiso 1 1 d .
H8B H 0.336(6) 0.190(3) 0.088(5) 0.050(15) Uiso 1 1 d .
N1 N 0.5323(3) 0.25712(14) 0.3085(2) 0.0146(5) Uani 1 1 d .
C1 C 0.4042(3) 0.22036(16) 0.4267(2) 0.0149(5) Uani 1 1 d .
C2 C 0.4625(3) 0.28499(16) 0.3736(2) 0.0152(5) Uani 1 1 d .
C3 C 0.4432(3) 0.36375(16) 0.3801(3) 0.0167(5) Uani 1 1 d .
H3 H 0.3991 0.3840 0.4285 0.020 Uiso 1 1 calc R
C4 C 0.4925(3) 0.41163(16) 0.3111(3) 0.0165(5) Uani 1 1 d .
C5 C 0.5646(3) 0.38118(16) 0.2430(2) 0.0160(5) Uani 1 1 d .
H5 H 0.5988 0.4129 0.1980 0.019 Uiso 1 1 calc R
C6 C 0.5835(3) 0.30180(16) 0.2447(2) 0.0147(5) Uani 1 1 d .
C7 C 0.6522(3) 0.25483(17) 0.1760(2) 0.0156(5) Uani 1 1 d .
C8 C 0.4574(3) 0.49668(16) 0.3069(3) 0.0165(5) Uani 1 1 d .
Ga11 Ga 1.02946(4) 0.07911(2) 0.27006(3) 0.01326(9) Uani 1 1 d .
O11 O 1.1351(2) 0.07253(11) 0.15628(18) 0.0151(4) Uani 1 1 d .
O12 O 1.2035(2) -0.00544(13) 0.04183(19) 0.0190(4) Uani 1 1 d .
O13 O 0.9186(2) 0.03865(12) 0.36464(19) 0.0179(4) Uani 1 1 d .
O14 O 0.8069(3) -0.06713(13) 0.39432(19) 0.0200(4) Uani 1 1 d .
O15 O 0.9380(3) -0.31364(12) 0.2072(2) 0.0191(4) Uani 1 1 d .
O16 O 1.0569(3) -0.29394(14) 0.0872(3) 0.0370(7) Uani 1 1 d .
O17 O 0.8505(3) 0.10649(13) 0.13302(19) 0.0170(4) Uani 1 1 d .
H17A H 0.782(7) 0.121(4) 0.136(6) 0.07(2) Uiso 1 1 d .
H17B H 0.841(6) 0.066(3) 0.093(5) 0.053(16) Uiso 1 1 d .
O18 O 1.2138(3) 0.05349(13) 0.39971(19) 0.0179(4) Uani 1 1 d .
H18A H 1.282(5) 0.083(3) 0.405(4) 0.031(12) Uiso 1 1 d .
H18B H 1.205(6) 0.050(3) 0.455(5) 0.047(15) Uiso 1 1 d .
N11 N 1.0087(3) -0.03229(14) 0.2231(2) 0.0140(4) Uani 1 1 d .
C11 C 1.1423(3) 0.00603(16) 0.1105(2) 0.0143(5) Uani 1 1 d .
C12 C 1.0685(3) -0.05816(16) 0.1494(2) 0.0138(5) Uani 1 1 d .
C13 C 1.0597(3) -0.13577(16) 0.1196(3) 0.0160(5) Uani 1 1 d .
H13 H 1.0990 -0.1542 0.0667 0.019 Uiso 1 1 calc R
C14 C 0.9901(3) -0.18554(16) 0.1714(3) 0.0156(5) Uani 1 1 d .
C15 C 0.9285(3) -0.15642(17) 0.2486(3) 0.0167(5) Uani 1 1 d .
H15 H 0.8822 -0.1887 0.2839 0.020 Uiso 1 1 calc R
C16 C 0.9390(3) -0.07781(16) 0.2707(2) 0.0148(5) Uani 1 1 d .
C17 C 0.8821(3) -0.03293(17) 0.3507(2) 0.0157(5) Uani 1 1 d .
C18 C 0.9955(3) -0.27140(16) 0.1508(3) 0.0178(5) 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'
Ga Ga 0.2307 1.6083 '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'
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
O3 Ga1 O1 156.03(8) . .
O5 Ga1 O1 92.93(9) 2_645 .
O5 Ga1 O3 111.03(9) 2_645 .
O5 Ga1 O7 90.99(11) 2_645 .
O5 Ga1 O8 88.51(11) 2_645 .
O5 Ga1 N1 169.73(10) 2_645 .
O7 Ga1 O1 87.90(9) . .
O7 Ga1 O3 92.24(10) . .
O7 Ga1 N1 93.45(10) . .
O8 Ga1 O1 89.99(10) . .
O8 Ga1 O3 89.94(10) . .
O8 Ga1 O7 177.80(10) . .
O8 Ga1 N1 86.71(11) . .
N1 Ga1 O1 77.99(9) . .
N1 Ga1 O3 78.08(9) . .
C1 O1 Ga1 117.54(17) . .
C7 O3 Ga1 117.48(18) . .
C8 O5 Ga1 121.45(19) . 2_655
C2 N1 Ga1 118.6(2) . .
C6 N1 Ga1 117.72(19) . .
C6 N1 C2 122.9(3) . .
O1 C1 C2 114.6(2) . .
O2 C1 O1 124.1(3) . .
O2 C1 C2 121.3(3) . .
N1 C2 C1 111.1(2) . .
N1 C2 C3 120.5(3) . .
C3 C2 C1 128.2(2) . .
C2 C3 C4 117.5(3) . .
C3 C4 C8 118.0(3) . .
C5 C4 C3 120.9(3) . .
C5 C4 C8 121.0(3) . .
C6 C5 C4 117.7(3) . .
N1 C6 C5 120.4(3) . .
N1 C6 C7 111.6(2) . .
C5 C6 C7 128.0(2) . .
O3 C7 C6 114.4(2) . .
O4 C7 O3 125.1(3) . .
O4 C7 C6 120.5(3) . .
O5 C8 C4 114.1(2) . .
O6 C8 O5 126.1(3) . .
O6 C8 C4 119.7(3) . .
O13 Ga11 O11 155.93(8) . .
O15 Ga11 O11 92.81(9) 2_755 .
O15 Ga11 O13 111.25(9) 2_755 .
O15 Ga11 O17 86.63(10) 2_755 .
O15 Ga11 O18 92.56(10) 2_755 .
O15 Ga11 N11 169.79(9) 2_755 .
O17 Ga11 O11 88.84(9) . .
O17 Ga11 O13 92.51(9) . .
O17 Ga11 N11 91.44(10) . .
O18 Ga11 O11 87.72(9) . .
O18 Ga11 O13 91.03(9) . .
O18 Ga11 O17 176.43(9) . .
O18 Ga11 N11 88.75(10) . .
N11 Ga11 O11 77.11(9) . .
N11 Ga11 O13 78.83(9) . .
C11 O11 Ga11 118.02(17) . .
C17 O13 Ga11 117.00(17) . .
C18 O15 Ga11 123.55(19) . 2_745
C12 N11 Ga11 119.50(19) . .
C16 N11 Ga11 117.69(19) . .
C16 N11 C12 122.8(2) . .
O11 C11 C12 114.0(2) . .
O12 C11 O11 124.2(3) . .
O12 C11 C12 121.8(3) . .
N11 C12 C11 111.3(2) . .
N11 C12 C13 120.2(3) . .
C13 C12 C11 128.5(2) . .
C12 C13 C14 118.2(3) . .
C13 C14 C15 120.1(3) . .
C13 C14 C18 118.4(3) . .
C15 C14 C18 121.2(3) . .
C16 C15 C14 117.7(3) . .
N11 C16 C15 121.0(3) . .
N11 C16 C17 111.4(2) . .
C15 C16 C17 127.5(3) . .
O13 C17 C16 114.9(2) . .
O14 C17 O13 126.9(3) . .
O14 C17 C16 118.2(3) . .
O15 C18 C14 114.9(2) . .
O16 C18 O15 126.5(3) . .
O16 C18 C14 118.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 O1 2.026(2) .
Ga1 O3 2.017(2) .
Ga1 O5 1.874(2) 2_645
Ga1 O7 1.995(2) .
Ga1 O8 1.992(3) .
Ga1 N1 2.005(2) .
O1 C1 1.291(3) .
O2 C1 1.229(3) .
O3 C7 1.290(4) .
O4 C7 1.228(3) .
O5 C8 1.297(3) .
O6 C8 1.212(4) .
N1 C2 1.332(3) .
N1 C6 1.330(4) .
C1 C2 1.518(4) .
C2 C3 1.386(4) .
C3 C4 1.398(4) .
C4 C5 1.395(4) .
C4 C8 1.513(4) .
C5 C6 1.389(4) .
C6 C7 1.509(4) .
Ga11 O11 2.0425(19) .
Ga11 O13 2.007(2) .
Ga11 O15 1.891(2) 2_755
Ga11 O17 2.001(2) .
Ga11 O18 1.985(2) .
Ga11 N11 2.004(2) .
O11 C11 1.295(3) .
O12 C11 1.227(3) .
O13 C17 1.288(4) .
O14 C17 1.228(3) .
O15 C18 1.282(4) .
O16 C18 1.221(4) .
N11 C12 1.332(3) .
N11 C16 1.325(3) .
C11 C12 1.510(4) .
C12 C13 1.388(4) .
C13 C14 1.401(4) .
C14 C15 1.401(4) .
C14 C18 1.514(4) .
C15 C16 1.386(4) .
C16 C17 1.518(4) .
