#------------------------------------------------------------------------------
#$Date: 2019-11-25 15:58:50 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/09/4130928.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_4130928
loop_
_publ_author_name
'Zhao, Xiang'
'Bu, Xianhui'
'Nguyen, Edward T.'
'Zhai, Quan-Guo'
'Mao, Chengyu'
'Feng, Pingyun'
_publ_section_title
;
 Multivariable Modular Design of Pore Space Partition.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15102
_journal_page_last               15105
_journal_paper_doi               10.1021/jacs.6b07901
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C21 H9 Cu Mg3 N3 O16'
_chemical_formula_weight         695.78
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.1696(12)
_cell_length_b                   13.1696(12)
_cell_length_c                   14.7973(17)
_cell_measurement_reflns_used    1615
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      2.25
_cell_volume                     2222.6(4)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART Apex diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7935
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         1.786
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 531 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0963P)²+1.3967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.685
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                1423
_reflns_number_total             1631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b07901_si_002.cif
_cod_data_source_block           CPM-560
_cod_original_cell_volume        2222.6(5)
_cod_database_code               4130928
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 1.0000 1.0000 0.5000 0.0259(4) Uani 1 6 d S T P
Mg2 Mg 0.8340(2) 0.36465(19) 0.7500 0.0160(5) Uani 1 2 d S T P
O1 O 0.6667 0.3333 0.7500 0.036(2) Uani 1 6 d S T P
O4 O 0.8822(4) 0.4901(3) 0.6478(2) 0.0296(9) Uani 1 1 d . U .
O2 O 0.8028(3) 0.2377(3) 0.6527(3) 0.0339(10) Uani 1 1 d . . .
O3 O 1.0036(5) 0.4005(6) 0.7500 0.0369(15) Uani 1 2 d S T P
C3 C 0.9276(4) 0.7591(4) 0.5543(3) 0.0203(10) Uani 1 1 d . . .
H3A H 0.8750 0.7681 0.5905 0.024 Uiso 1 1 calc R U .
C2 C 0.9278(4) 0.6542(4) 0.5587(3) 0.0176(10) Uani 1 1 d . . .
C1 C 0.8485(4) 0.5601(5) 0.6260(3) 0.0194(10) Uani 1 1 d . . .
N1 N 1.0000 0.8490(5) 0.5000 0.0230(14) Uani 1 2 d S T P
C4 C 1.0000 0.6368(5) 0.5000 0.0189(14) Uani 1 2 d S T P
H4A H 1.0000 0.5662 0.5000 0.023 Uiso 1 2 calc R U P
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 N1 120.000(1) 2_765 3_675
N1 Cu1 N1 120.000(2) 2_765 .
N1 Cu1 N1 120.000(4) 3_675 .
O1 Mg2 O3 178.6(2) . .
O1 Mg2 O2 94.50(14) . .
O3 Mg2 O2 86.53(18) . .
O1 Mg2 O2 94.50(14) . 4_556
O3 Mg2 O2 86.53(18) . 4_556
O2 Mg2 O2 87.3(3) . 4_556
O1 Mg2 O4 91.77(15) . .
O3 Mg2 O4 87.24(19) . .
O2 Mg2 O4 89.68(16) . .
O2 Mg2 O4 173.2(2) 4_556 .
O1 Mg2 O4 91.77(15) . 4_556
O3 Mg2 O4 87.24(19) . 4_556
O2 Mg2 O4 173.2(2) . 4_556
O2 Mg2 O4 89.68(16) 4_556 4_556
O4 Mg2 O4 92.7(2) . 4_556
O1 Mg2 Mg2 30.0 . 2_655
O3 Mg2 Mg2 148.6(2) . 2_655
O2 Mg2 Mg2 115.32(13) . 2_655
O2 Mg2 Mg2 115.32(13) 4_556 2_655
O4 Mg2 Mg2 71.45(15) . 2_655
O4 Mg2 Mg2 71.45(15) 4_556 2_655
O1 Mg2 Mg2 30.0 . 3_665
O3 Mg2 Mg2 151.4(2) . 3_665
O2 Mg2 Mg2 73.04(14) . 3_665
O2 Mg2 Mg2 73.04(14) 4_556 3_665
O4 Mg2 Mg2 111.81(14) . 3_665
O4 Mg2 Mg2 111.81(14) 4_556 3_665
Mg2 Mg2 Mg2 60.0 2_655 3_665
Mg2 O1 Mg2 120.000(1) 3_665 2_655
Mg2 O1 Mg2 120.0 3_665 .
Mg2 O1 Mg2 120.000(1) 2_655 .
C1 O4 Mg2 133.6(4) . .
C1 O2 Mg2 132.0(4) 3_665 .
N1 C3 C2 123.4(5) . .
C3 C2 C4 118.5(4) . .
C3 C2 C1 120.0(4) . .
C4 C2 C1 121.5(5) . .
O2 C1 O4 129.3(5) 2_655 .
O2 C1 C2 116.1(5) 2_655 .
O4 C1 C2 114.6(4) . .
C3 N1 C3 116.8(7) 9_766 .
C3 N1 Cu1 121.6(3) 9_766 .
C3 N1 Cu1 121.6(3) . .
C2 C4 C2 119.1(6) 9_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.988(7) 2_765
Cu1 N1 1.988(7) 3_675
Cu1 N1 1.988(7) .
Mg2 O1 2.029(2) .
Mg2 O3 2.039(6) .
Mg2 O2 2.086(4) .
Mg2 O2 2.086(4) 4_556
Mg2 O4 2.091(4) .
Mg2 O4 2.091(4) 4_556
Mg2 Mg2 3.514(4) 2_655
Mg2 Mg2 3.514(4) 3_665
O1 Mg2 2.029(2) 3_665
O1 Mg2 2.029(2) 2_655
O4 C1 1.249(7) .
O2 C1 1.235(6) 3_665
C3 N1 1.352(6) .
C3 C2 1.384(7) .
C2 C4 1.389(6) .
C2 C1 1.525(6) .
C1 O2 1.235(6) 2_655
N1 C3 1.352(6) 9_766
C4 C2 1.389(6) 9_766
