#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:51:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202891.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_7202891
loop_
_publ_author_name
'Gao, Chaoying'
'Liu, Shuxia'
'Xie, Linhua'
'Ren, Yuanhang'
'Cao, Jianfang'
'Sun, Chunyan'
_publ_section_title
;
 Design and construction of a microporous metal?organic framework based
 on the pillared-layer motif
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              545
_journal_paper_doi               10.1039/b704433j
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C84 H99 N15 Ni3 O27'
_chemical_formula_weight         1232.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   16.634(2)
_cell_length_b                   16.634(2)
_cell_length_c                   11.234(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2691.9(7)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0959
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21183
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0472
_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)+(0.0778P)²+0.3251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                1678
_reflns_number_total             1774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704433j.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_sg_symbol_H-M      P-62m
_cod_database_code               7202891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+y, -x, -z'
'-y, x-y, z'
'x, y, -z'
'-x+y, -x, z'
'-y, x-y, -z'
'y, x, z'
'x-y, -y, -z'
'-x, -x+y, z'
'y, x, -z'
'x-y, -y, z'
'-x, -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_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
C1 C 0.1742(4) 0.1742(4) 0.0000 0.0287(16) Uani 1 4 d S A .
C2 C 0.0838(4) 0.0838(4) 0.0000 0.0254(15) Uani 1 4 d S . .
C3 C 0.0000 0.0830(4) 0.0000 0.0308(16) Uani 1 4 d S . .
H3 H 0.0000 0.1389 0.0000 0.037 Uiso 1 4 calc SR . .
C4 C 0.5306(3) 0.3923(3) 0.0000 0.0419(14) Uani 1 2 d S A .
C5 C 0.6013(3) 0.3626(4) 0.0000 0.0406(14) Uani 1 2 d S . .
C6 C 0.5724(3) 0.2684(3) 0.0000 0.0423(15) Uani 1 2 d S . .
H6 H 0.5093 0.2249 0.0000 0.051 Uiso 1 2 calc SR . .
C7 C 0.3210(3) 0.3210(3) 0.4342(5) 0.0539(12) Uani 1 2 d SD . .
C8 C 0.2853(10) 0.3625(10) 0.3684(7) 0.115(6) Uani 0.774(12) 1 d PD A 1
H8 H 0.2555 0.3900 0.4066 0.138 Uiso 0.774(12) 1 calc PR A 1
C9 C 0.2910(10) 0.3660(10) 0.2462(7) 0.101(5) Uani 0.774(12) 1 d P A 1
H9 H 0.2716 0.4021 0.2055 0.122 Uiso 0.774(12) 1 calc PR A 1
C10 C 0.3923(15) 0.3923(15) 0.374(3) 0.063(17) Uani 0.151(8) 2 d SPD A 2
H10 H 0.4410 0.4410 0.4145 0.075 Uiso 0.151(8) 2 calc SPR A 2
C11 C 0.3905(14) 0.3905(14) 0.255(3) 0.12(3) Uani 0.151(8) 2 d SPD A 2
H11 H 0.4395 0.4395 0.2154 0.146 Uiso 0.151(8) 2 calc SPR A 2
C12 C 0.2438(14) 0.2709(15) 0.371(2) 0.10(3) Uani 0.151(8) 1 d PD A 2
H12 H 0.1879 0.2344 0.4106 0.116 Uiso 0.151(8) 1 calc PR A 2
C13 C 0.2456(13) 0.2724(14) 0.2505(18) 0.06(2) Uani 0.151(8) 1 d PD A 2
H13 H 0.1899 0.2365 0.2103 0.075 Uiso 0.151(8) 1 calc PR A 2
N1 N 0.3217(2) 0.3217(2) 0.1861(3) 0.0412(8) Uani 1 2 d SD . .
Ni1 Ni 0.31981(4) 0.31981(4) 0.0000 0.0232(2) Uani 1 4 d S . .
O1 O 0.2498(2) 0.17319(19) 0.0000 0.0333(8) Uani 1 2 d S . .
O2 O 0.4492(2) 0.3340(2) 0.0000 0.0415(11) Uani 1 2 d S . .
O3 O 0.5615(3) 0.4786(3) 0.0000 0.104(2) Uani 1 2 d S . .
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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
O1 C1 O1 121.3(6) . 7 ?
O1 C1 C2 119.3(3) . . ?
O1 C1 C2 119.3(3) 7 . ?
C3 C2 C3 119.0(6) 2 . ?
C3 C2 C1 120.5(3) 2 . ?
C3 C2 C1 120.5(3) . . ?
C2 C3 C2 121.0(6) 3 . ?
C2 C3 H3 119.5 3 . ?
C2 C3 H3 119.5 . . ?
O2 C4 O3 124.8(5) . . ?
O2 C4 C5 119.2(4) . . ?
O3 C4 C5 116.1(4) . . ?
C6 C5 C6 119.5(5) . 2_665 ?
C6 C5 C4 119.4(4) . . ?
C6 C5 C4 121.1(4) 2_665 . ?
C5 C6 C5 120.5(5) . 3_655 ?
C5 C6 H6 119.8 . . ?
C5 C6 H6 119.8 3_655 . ?
C12 C7 C12 34.1(14) 7 . ?
C12 C7 C8 59.4(10) 7 7 ?
C12 C7 C8 88.8(10) . 7 ?
C12 C7 C8 88.8(10) 7 . ?
C12 C7 C8 59.4(10) . . ?
C8 C7 C8 112.7(7) 7 . ?
C12 C7 C10 115.2(15) 7 . ?
C12 C7 C10 115.2(15) . . ?
C8 C7 C10 72.2(9) 7 . ?
C8 C7 C10 72.2(9) . . ?
C12 C7 C7 122.1(10) 7 4_556 ?
C12 C7 C7 122.1(10) . 4_556 ?
C8 C7 C7 123.6(4) 7 4_556 ?
C8 C7 C7 123.6(4) . 4_556 ?
C10 C7 C7 119.8(13) . 4_556 ?
C7 C8 C9 122.4(6) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
N1 C9 C8 122.8(6) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C11 C10 C7 118(2) . . ?
C11 C10 H10 120.8 . . ?
C7 C10 H10 120.8 . . ?
C10 C11 N1 125(2) . . ?
C10 C11 H11 117.3 . . ?
N1 C11 H11 117.3 . . ?
C7 C12 C13 121.0(17) . . ?
C7 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
N1 C13 C12 124.1(16) . . ?
N1 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C9 N1 C9 115.3(7) 7 . ?
C9 N1 C13 62.3(10) 7 7 ?
C9 N1 C13 91.6(9) . 7 ?
C9 N1 C13 91.6(9) 7 . ?
C9 N1 C13 62.3(10) . . ?
C13 N1 C13 33.8(14) 7 . ?
C9 N1 C11 68.4(9) 7 . ?
C9 N1 C11 68.4(9) . . ?
C13 N1 C11 110.2(15) 7 . ?
C13 N1 C11 110.2(15) . . ?
C9 N1 Ni1 121.9(3) 7 . ?
C9 N1 Ni1 121.9(3) . . ?
C13 N1 Ni1 122.2(9) 7 . ?
C13 N1 Ni1 122.2(9) . . ?
C11 N1 Ni1 125.0(13) . . ?
O2 Ni1 O2 108.57(19) . 7 ?
O2 Ni1 N1 89.49(6) . . ?
O2 Ni1 N1 89.49(6) 7 . ?
O2 Ni1 N1 89.49(6) . 4 ?
O2 Ni1 N1 89.49(6) 7 4 ?
N1 Ni1 N1 178.3(2) . 4 ?
O2 Ni1 O1 94.21(14) . . ?
O2 Ni1 O1 157.22(13) 7 . ?
N1 Ni1 O1 90.75(8) . . ?
N1 Ni1 O1 90.75(8) 4 . ?
O2 Ni1 O1 157.22(13) . 7 ?
O2 Ni1 O1 94.21(14) 7 7 ?
N1 Ni1 O1 90.75(8) . 7 ?
N1 Ni1 O1 90.75(8) 4 7 ?
O1 Ni1 O1 63.0(2) . 7 ?
C1 O1 Ni1 87.8(3) . . ?
C4 O2 Ni1 141.6(3) . . ?
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
C1 O1 1.267(5) . ?
C1 O1 1.267(5) 7 ?
C1 C2 1.505(8) . ?
C2 C3 1.387(4) 2 ?
C2 C3 1.387(4) . ?
C3 C2 1.387(4) 3 ?
C3 H3 0.9300 . ?
C4 O2 1.209(6) . ?
C4 O3 1.260(6) . ?
C4 C5 1.486(7) . ?
C5 C6 1.390(7) . ?
C5 C6 1.396(6) 2_665 ?
C6 C5 1.396(6) 3_655 ?
C6 H6 0.9300 . ?
C7 C12 1.33(2) 7 ?
C7 C12 1.33(2) . ?
C7 C8 1.337(8) 7 ?
C7 C8 1.337(8) . ?
C7 C10 1.37(3) . ?
C7 C7 1.478(10) 4_556 ?
C8 C9 1.375(11) . ?
C8 H8 0.9300 . ?
C9 N1 1.280(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.33(4) . ?
C10 H10 0.9300 . ?
C11 N1 1.38(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.36(3) . ?
C12 H12 0.9300 . ?
C13 N1 1.33(2) . ?
C13 H13 0.9300 . ?
N1 C9 1.280(7) 7 ?
N1 C13 1.33(2) 7 ?
N1 Ni1 2.090(4) . ?
Ni1 O2 2.045(3) . ?
Ni1 O2 2.045(3) 7 ?
Ni1 N1 2.090(4) 4 ?
Ni1 O1 2.113(3) . ?
Ni1 O1 2.113(3) 7 ?
