#------------------------------------------------------------------------------
#$Date: 2019-11-25 10:04:14 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/00/4130054.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_4130054
loop_
_publ_author_name
'Zhai, Quan-Guo'
'Bu, Xianhui'
'Mao, Chengyu'
'Zhao, Xiang'
'Feng, Pingyun'
_publ_section_title
;
 Systematic and Dramatic Tuning on Gas Sorption Performance in
 Heterometallic Metal-Organic Frameworks.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2524
_journal_page_last               2527
_journal_paper_doi               10.1021/jacs.5b13491
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C24 H16 Ga Mg2 N3 O16'
_chemical_formula_weight         720.74
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.0354(3)
_cell_length_b                   22.0354(3)
_cell_length_c                   22.0354(3)
_cell_measurement_temperature    296(2)
_cell_volume                     10699.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'BREKER APEX II'
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            7498
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2911
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.140
_refine_diff_density_rms         '0.031 -----------------------------------'
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0596P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                1021
_reflns_number_total             1360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b13491_si_002.cif
_cod_data_source_block           CPM-200-Ga-Mg
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-43n
_cod_database_code               4130054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y+1/2, -x+1/2, -z+1/2'
'-x, -y, z'
'-y+1/2, x+1/2, -z+1/2'
'x, -y, -z'
'-y+1/2, -x+1/2, z+1/2'
'-x, y, -z'
'y+1/2, x+1/2, z+1/2'
'z, x, y'
'x+1/2, -z+1/2, -y+1/2'
'-z, -x, y'
'-x+1/2, z+1/2, -y+1/2'
'z, -x, -y'
'-x+1/2, -z+1/2, y+1/2'
'-z, x, -y'
'x+1/2, z+1/2, y+1/2'
'y, z, x'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
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
Mg1 Mg 0.17839(7) 0.23958(7) 0.30571(7) 0.0327(4) Uani 0.67 1 d P
Ga1 Ga 0.17839(7) 0.23958(7) 0.30571(7) 0.0327(4) Uani 0.33 1 d P
C1 C -0.0180(4) 0.2941(7) 0.0780(3) 0.076(4) Uani 1 1 d .
C2 C -0.0694(4) 0.2958(6) 0.1125(4) 0.073(4) Uani 1 1 d .
H2A H -0.1068 0.2995 0.0934 0.088 Uiso 1 1 calc R
C3 C -0.0673(3) 0.2920(5) 0.1749(4) 0.046(3) Uani 1 1 d .
C4 C -0.0114(4) 0.2852(4) 0.2017(3) 0.047(2) Uani 1 1 d .
H4A H -0.0090 0.2796 0.2435 0.056 Uiso 1 1 calc R
C5 C 0.0421(3) 0.2866(6) 0.1672(4) 0.061(4) Uani 1 1 d .
C6 C 0.0402(4) 0.2883(6) 0.1065(4) 0.065(4) Uani 1 1 d .
H6A H 0.0755 0.2858 0.0836 0.078 Uiso 1 1 calc R
C7 C -0.1267(4) 0.2918(5) 0.2079(4) 0.053(3) Uani 1 1 d .
C8 C 0.1031(4) 0.2779(5) 0.1975(4) 0.049(3) Uani 1 1 d .
O1 O 0.2415(3) 0.2415(3) 0.2415(3) 0.050(3) Uani 1 3 d S
O2 O 0.1116(3) 0.2299(4) 0.3754(3) 0.083(2) Uani 1 1 d .
O3 O -0.1724(2) 0.3099(3) 0.1779(2) 0.0558(19) Uani 1 1 d .
O4 O -0.1261(3) 0.2785(3) 0.2633(2) 0.0561(19) Uani 1 1 d .
O5 O 0.1489(2) 0.2923(3) 0.1661(3) 0.064(2) Uani 1 1 d .
O6 O 0.1052(2) 0.2586(3) 0.2517(2) 0.056(2) Uani 1 1 d .
N1 N -0.0235(3) 0.2959(4) 0.0142(3) 0.081(3) 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'
Mg Mg 0.0486 0.0363 '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
O1 Mg1 O3 91.0(3) . 4
O1 Mg1 O4 95.1(3) . 20
O3 Mg1 O4 88.5(3) 4 20
O1 Mg1 O5 90.6(3) . 9
O3 Mg1 O5 177.9(3) 4 9
O4 Mg1 O5 89.9(3) 20 9
O1 Mg1 O6 97.7(3) . .
O3 Mg1 O6 90.5(3) 4 .
O4 Mg1 O6 167.2(2) 20 .
O5 Mg1 O6 90.7(3) 9 .
O1 Mg1 O2 175.4(3) . .
O3 Mg1 O2 93.2(3) 4 .
O4 Mg1 O2 83.3(2) 20 .
O5 Mg1 O2 85.1(3) 9 .
O6 Mg1 O2 84.0(2) . .
C2 C1 N1 118.8(8) . .
C2 C1 C6 120.0(7) . .
N1 C1 C6 121.2(8) . .
C1 C2 C3 121.8(8) . .
C1 C2 H2A 119.1 . .
C3 C2 H2A 119.1 . .
C4 C3 C2 117.8(7) . .
C4 C3 C7 125.0(7) . .
C2 C3 C7 117.1(8) . .
C3 C4 C5 121.1(7) . .
C3 C4 H4A 119.4 . .
C5 C4 H4A 119.4 . .
C6 C5 C4 121.0(8) . .
C6 C5 C8 118.2(8) . .
C4 C5 C8 120.3(7) . .
C5 C6 C1 118.0(8) . .
C5 C6 H6A 121.0 . .
C1 C6 H6A 121.0 . .
O4 C7 O3 126.1(9) . .
O4 C7 C3 117.6(8) . .
O3 C7 C3 116.1(8) . .
O5 C8 O6 124.7(7) . .
O5 C8 C5 115.9(8) . .
O6 C8 C5 119.3(8) . .
Ga1 O1 Mg1 0.00(11) 9 9
Ga1 O1 Ga1 119.997(5) 9 17
Mg1 O1 Ga1 119.997(5) 9 17
Ga1 O1 Mg1 119.997(5) 9 17
Mg1 O1 Mg1 119.997(5) 9 17
Ga1 O1 Mg1 0.00(13) 17 17
Ga1 O1 Mg1 119.997(5) 9 .
Mg1 O1 Mg1 119.997(5) 9 .
Ga1 O1 Mg1 119.997(5) 17 .
Mg1 O1 Mg1 119.997(5) 17 .
C7 O3 Ga1 136.0(6) . 2_455
C7 O3 Mg1 136.0(6) . 2_455
Ga1 O3 Mg1 0.00(8) 2_455 2_455
C7 O4 Ga1 131.1(6) . 19_455
C7 O4 Mg1 131.1(6) . 19_455
Ga1 O4 Mg1 0.00(11) 19_455 19_455
C8 O5 Ga1 138.4(5) . 17
C8 O5 Mg1 138.4(5) . 17
Ga1 O5 Mg1 0.00(12) 17 17
C8 O6 Mg1 130.1(6) . .
N1 N1 C1 116.1(9) 7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.9845(15) .
Mg1 O3 1.990(5) 4
Mg1 O4 2.016(6) 20
Mg1 O5 2.038(6) 9
Mg1 O6 2.047(6) .
Mg1 O2 2.138(6) .
C1 C2 1.365(10) .
C1 N1 1.411(10) .
C1 C6 1.433(11) .
C2 C3 1.378(11) .
C2 H2A 0.9300 .
C3 C4 1.373(9) .
C3 C7 1.498(10) .
C4 C5 1.404(10) .
C4 H4A 0.9300 .
C5 C6 1.337(10) .
C5 C8 1.513(11) .
C6 H6A 0.9300 .
C7 O4 1.257(10) .
C7 O3 1.268(9) .
C8 O5 1.263(9) .
C8 O6 1.270(10) .
O1 Ga1 1.9845(15) 9
O1 Mg1 1.9845(15) 9
O1 Ga1 1.9845(15) 17
O1 Mg1 1.9845(15) 17
O3 Ga1 1.990(5) 2_455
O3 Mg1 1.990(5) 2_455
O4 Ga1 2.016(6) 19_455
O4 Mg1 2.016(6) 19_455
O5 Ga1 2.038(6) 17
O5 Mg1 2.038(6) 17
N1 N1 1.211(11) 7
