#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302818.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_4302818
loop_
_publ_author_name
'Anjian Lan'
'Kunhao Li'
'Haohan Wu'
'Lingzhu Kong'
'Nour Nijem'
'David H. Olson'
'Thomas J. Emge'
'Yves J. Chabal'
'David C. Langreth'
'Maochun Hong'
'Jing Li'
_publ_section_title
;
RPM3: A Multifunctional Microporous MOF with Recyclable Framework and
High H2 Binding Energy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7165
_journal_page_last               7173
_journal_paper_doi               10.1021/ic9002115
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C46 H40 N4 O10 Zn2'
_chemical_formula_weight         939.56
_chemical_name_systematic
; 
 ? 
;
_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                 105.916(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.1377(16)
_cell_length_b                   6.7464(4)
_cell_length_c                   25.0235(15)
_cell_measurement_reflns_used    7108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.13
_cell_volume                     4243.4(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18781
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                3465
_reflns_number_total             4349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9002115_si_001.cif
_cod_data_source_block           RPM3-Zn
_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_database_code               4302818
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
Zn1 Zn 0.934966(13) -0.11445(5) 0.965756(13) 0.03023(12) Uani 1 1 d . . .
O1 O 0.91944(10) 0.0527(3) 0.90059(9) 0.0486(6) Uani 1 1 d . . .
O2 O 0.91544(11) -0.2323(3) 0.85589(10) 0.0576(7) Uani 1 1 d . . .
O3 O 0.99658(8) 0.7518(3) 0.52194(8) 0.0365(5) Uani 1 1 d . . .
O4 O 0.92966(9) 0.9461(3) 0.52834(9) 0.0411(5) Uani 1 1 d . . .
C1 C 0.91441(12) 0.0659(4) 0.80520(12) 0.0359(7) Uani 1 1 d . . .
C2 C 0.90256(14) 0.2649(5) 0.80158(13) 0.0452(8) Uani 1 1 d . . .
H2 H 0.8932 0.3272 0.8307 0.054 Uiso 1 1 calc R . .
C3 C 0.90442(15) 0.3733(5) 0.75554(13) 0.0469(8) Uani 1 1 d . . .
H3 H 0.8957 0.5072 0.7538 0.056 Uiso 1 1 calc R . .
C4 C 0.91904(12) 0.2870(5) 0.71170(12) 0.0363(7) Uani 1 1 d . . .
C5 C 0.93051(14) 0.0848(5) 0.71530(13) 0.0419(8) Uani 1 1 d . . .
H5 H 0.9402 0.0222 0.6864 0.050 Uiso 1 1 calc R . .
C6 C 0.92776(14) -0.0236(5) 0.76112(13) 0.0426(8) Uani 1 1 d . . .
H6 H 0.9350 -0.1588 0.7624 0.051 Uiso 1 1 calc R . .
C7 C 0.91623(13) -0.0504(5) 0.85690(13) 0.0401(7) Uani 1 1 d . . .
C8 C 0.92515(13) 0.4083(4) 0.66408(12) 0.0365(7) Uani 1 1 d . . .
C9 C 0.89514(13) 0.5787(5) 0.64731(13) 0.0415(8) Uani 1 1 d . . .
H9 H 0.8682 0.6112 0.6635 0.050 Uiso 1 1 calc R . .
C10 C 0.90502(12) 0.7004(5) 0.60676(12) 0.0369(7) Uani 1 1 d . . .
H10 H 0.8847 0.8141 0.5960 0.044 Uiso 1 1 calc R . .
C11 C 0.94488(11) 0.6549(4) 0.58189(11) 0.0301(6) Uani 1 1 d . . .
C12 C 0.97319(13) 0.4804(5) 0.59672(14) 0.0406(8) Uani 1 1 d . . .
H12 H 0.9993 0.4456 0.5796 0.049 Uiso 1 1 calc R . .
C13 C 0.96303(13) 0.3586(5) 0.63651(14) 0.0441(8) Uani 1 1 d . . .
H13 H 0.9818 0.2405 0.6453 0.053 Uiso 1 1 calc R . .
C14 C 0.95826(11) 0.7931(4) 0.54157(11) 0.0308(6) Uani 1 1 d . . .
N1 N 0.88107(9) -0.3210(3) 0.97240(10) 0.0304(5) Uani 1 1 d . . .
C15 C 0.84896(13) -0.2905(5) 1.00519(14) 0.0398(7) Uani 1 1 d . . .
H15 H 0.8525 -0.1733 1.0254 0.048 Uiso 1 1 calc R . .
C16 C 0.81119(13) -0.4243(5) 1.01018(14) 0.0431(8) Uani 1 1 d . . .
H16 H 0.7897 -0.3973 1.0334 0.052 Uiso 1 1 calc R . .
C17 C 0.80502(12) -0.6002(5) 0.98052(13) 0.0384(7) Uani 1 1 d . . .
C18 C 0.83928(12) -0.6326(5) 0.94746(13) 0.0395(7) Uani 1 1 d . . .
H18 H 0.8371 -0.7497 0.9274 0.047 Uiso 1 1 calc R . .
C19 C 0.87601(13) -0.4922(4) 0.94460(13) 0.0372(7) Uani 1 1 d . . .
H19 H 0.8985 -0.5168 0.9223 0.045 Uiso 1 1 calc R . .
C20 C 0.76581(13) -0.7528(5) 0.98360(15) 0.0448(8) Uani 1 1 d . . .
H20 H 0.7631 -0.8624 0.9605 0.054 Uiso 1 1 calc R . .
O5 O 0.7533(2) 0.9276(9) 0.8811(2) 0.162(2) Uani 1 1 d . . .
C21 C 0.7733(3) 0.8291(13) 0.8540(3) 0.123(2) Uani 1 1 d . . .
H21 H 0.8048 0.8761 0.8481 0.148 Uiso 1 1 calc R . .
N2 N 0.75515(19) 0.6556(8) 0.8306(2) 0.1001(15) Uani 1 1 d . . .
C22 C 0.7114(3) 0.5672(16) 0.8403(4) 0.204(5) Uani 1 1 d . . .
H22A H 0.7205 0.4360 0.8546 0.306 Uiso 1 1 calc R . .
H22B H 0.6834 0.5596 0.8062 0.306 Uiso 1 1 calc R . .
H22C H 0.6995 0.6439 0.8669 0.306 Uiso 1 1 calc R . .
C23 C 0.7837(4) 0.5625(14) 0.7969(3) 0.190(4) Uani 1 1 d . . .
H23A H 0.7627 0.5652 0.7588 0.285 Uiso 1 1 calc R . .
H23B H 0.7911 0.4276 0.8086 0.285 Uiso 1 1 calc R . .
H23C H 0.8165 0.6318 0.8004 0.285 Uiso 1 1 calc R . .
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'
Zn Zn 0.2839 1.4301 '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 Zn1 O3 111.99(9) . 6_747 ?
O1 Zn1 O4 106.87(10) . 2_565 ?
O3 Zn1 O4 113.73(9) 6_747 2_565 ?
O1 Zn1 N1 118.83(10) . . ?
O3 Zn1 N1 107.33(9) 6_747 . ?
O4 Zn1 N1 97.45(9) 2_565 . ?
C7 O1 Zn1 110.7(2) . . ?
C14 O3 Zn1 128.88(19) . 6_767 ?
C14 O4 Zn1 120.90(18) . 2_564 ?
C2 C1 C6 118.4(3) . . ?
C2 C1 C7 121.3(3) . . ?
C6 C1 C7 120.2(3) . . ?
C1 C2 C3 121.0(3) . . ?
C2 C3 C4 121.3(3) . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C8 121.0(3) . . ?
C5 C4 C8 121.4(3) . . ?
C6 C5 C4 120.9(3) . . ?
C5 C6 C1 120.9(3) . . ?
O2 C7 O1 123.9(3) . . ?
O2 C7 C1 120.5(3) . . ?
O1 C7 C1 115.5(3) . . ?
C9 C8 C13 117.9(3) . . ?
C9 C8 C4 121.4(3) . . ?
C13 C8 C4 120.7(3) . . ?
C10 C9 C8 120.6(3) . . ?
C9 C10 C11 120.8(3) . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 C14 120.5(3) . . ?
C10 C11 C14 120.8(3) . . ?
C13 C12 C11 120.5(3) . . ?
C12 C13 C8 121.3(3) . . ?
O3 C14 O4 123.6(3) . . ?
O3 C14 C11 119.1(3) . . ?
O4 C14 C11 117.3(2) . . ?
C19 N1 C15 117.5(2) . . ?
C19 N1 Zn1 121.68(19) . . ?
C15 N1 Zn1 120.8(2) . . ?
N1 C15 C16 122.9(3) . . ?
C15 C16 C17 119.8(3) . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 C20 123.5(3) . . ?
C18 C17 C20 119.5(3) . . ?
C19 C18 C17 119.9(3) . . ?
N1 C19 C18 122.9(3) . . ?
C20 C20 C17 125.4(4) 7_637 . ?
O5 C21 N2 126.2(8) . . ?
C21 N2 C22 121.1(7) . . ?
C21 N2 C23 117.9(7) . . ?
C22 N2 C23 121.0(7) . . ?
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
Zn1 O1 1.932(2) . ?
Zn1 O3 1.952(2) 6_747 ?
Zn1 O4 1.970(2) 2_565 ?
Zn1 N1 2.020(2) . ?
O1 C7 1.279(4) . ?
O2 C7 1.228(4) . ?
O3 C14 1.262(3) . ?
O3 Zn1 1.952(2) 6_767 ?
O4 C14 1.264(3) . ?
O4 Zn1 1.970(2) 2_564 ?
C1 C2 1.375(4) . ?
C1 C6 1.384(4) . ?
C1 C7 1.502(4) . ?
C2 C3 1.376(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.394(4) . ?
C4 C8 1.490(4) . ?
C5 C6 1.378(4) . ?
C8 C9 1.390(4) . ?
C8 C13 1.394(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.386(4) . ?
C11 C14 1.484(4) . ?
C12 C13 1.372(4) . ?
N1 C19 1.336(4) . ?
N1 C15 1.341(4) . ?
C15 C16 1.369(4) . ?
C16 C17 1.385(4) . ?
C17 C18 1.393(4) . ?
C17 C20 1.469(4) . ?
C18 C19 1.364(4) . ?
C20 C20 1.315(6) 7_637 ?
O5 C21 1.169(7) . ?
C21 N2 1.337(8) . ?
N2 C22 1.370(9) . ?
N2 C23 1.416(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 O1 C7 62.0(2) 6_747 . . . ?
O4 Zn1 O1 C7 -172.8(2) 2_565 . . . ?
N1 Zn1 O1 C7 -64.0(2) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C7 C1 C2 C3 175.6(3) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C2 C3 C4 C8 -175.1(3) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C8 C4 C5 C6 176.1(3) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
C7 C1 C6 C5 -174.6(3) . . . . ?
Zn1 O1 C7 O2 9.8(4) . . . . ?
Zn1 O1 C7 C1 -169.1(2) . . . . ?
C2 C1 C7 O2 164.3(3) . . . . ?
C6 C1 C7 O2 -19.5(5) . . . . ?
C2 C1 C7 O1 -16.7(5) . . . . ?
C6 C1 C7 O1 159.5(3) . . . . ?
C3 C4 C8 C9 -30.2(5) . . . . ?
C5 C4 C8 C9 153.3(3) . . . . ?
C3 C4 C8 C13 146.9(3) . . . . ?
C5 C4 C8 C13 -29.6(5) . . . . ?
C13 C8 C9 C10 -3.7(5) . . . . ?
C4 C8 C9 C10 173.5(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 2.8(5) . . . . ?
C9 C10 C11 C14 -175.3(3) . . . . ?
C10 C11 C12 C13 -2.1(5) . . . . ?
C14 C11 C12 C13 176.0(3) . . . . ?
C11 C12 C13 C8 -1.6(5) . . . . ?
C9 C8 C13 C12 4.5(5) . . . . ?
C4 C8 C13 C12 -172.8(3) . . . . ?
Zn1 O3 C14 O4 68.9(4) 6_767 . . . ?
Zn1 O3 C14 C11 -112.0(3) 6_767 . . . ?
Zn1 O4 C14 O3 10.3(4) 2_564 . . . ?
Zn1 O4 C14 C11 -168.85(19) 2_564 . . . ?
C12 C11 C14 O3 -1.6(4) . . . . ?
C10 C11 C14 O3 176.4(3) . . . . ?
C12 C11 C14 O4 177.5(3) . . . . ?
C10 C11 C14 O4 -4.5(4) . . . . ?
O1 Zn1 N1 C19 77.9(3) . . . . ?
O3 Zn1 N1 C19 -50.3(3) 6_747 . . . ?
O4 Zn1 N1 C19 -168.1(2) 2_565 . . . ?
O1 Zn1 N1 C15 -102.1(2) . . . . ?
O3 Zn1 N1 C15 129.6(2) 6_747 . . . ?
O4 Zn1 N1 C15 11.8(3) 2_565 . . . ?
C19 N1 C15 C16 -1.4(5) . . . . ?
Zn1 N1 C15 C16 178.7(3) . . . . ?
N1 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C15 C16 C17 C20 179.6(3) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
C20 C17 C18 C19 -179.6(3) . . . . ?
C15 N1 C19 C18 1.4(5) . . . . ?
Zn1 N1 C19 C18 -178.7(2) . . . . ?
C17 C18 C19 N1 -0.1(5) . . . . ?
C16 C17 C20 C20 -3.8(7) . . . 7_637 ?
C18 C17 C20 C20 174.4(5) . . . 7_637 ?
O5 C21 N2 C22 -5.0(11) . . . . ?
O5 C21 N2 C23 177.0(8) . . . . ?
