#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:47:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179990 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/84/7028434.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_7028434
loop_
_publ_author_name
'Bauer, Christina A.'
'Jones, Simon C.'
'Kinnibrugh, Tiffany L.'
'Tongwa, Paul'
'Farrell, Richard A.'
'Vakil, Avinash'
'Timofeeva, Tatiana V.'
'Khrustalev, Victor N.'
'Allendorf, Mark D.'
_publ_section_title
;
 Homo- and heterometallic luminescent 2-D stilbene metal-organic
 frameworks.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2925
_journal_page_last               2935
_journal_paper_doi               10.1039/c3dt52939h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C54 H44 Mn3 N2 O14'
_chemical_formula_sum            'C54 H44 Mn3 N2 O14'
_chemical_formula_weight         1109.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            3
_cell_length_a                   16.3456(19)
_cell_length_b                   16.3456(19)
_cell_length_c                   16.590(4)
_cell_measurement_reflns_used    4452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.492
_cell_volume                     3838.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14674
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1707
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0584
_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)+(0.0939P)²+11P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                1998
_reflns_number_total             2480
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt52939h.txt
_cod_data_source_block           Mn3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/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 
;
_cod_original_cell_volume        3838.7(15)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7028434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mn1 Mn 0.3333 0.6667 0.1667 0.01770(19) Uani 1 6 d S
Mn2 Mn 0.3333 0.6667 0.37582(4) 0.0309(2) Uani 1 3 d S
O1 O 0.21143(13) 0.60323(12) 0.24493(14) 0.0409(5) Uani 1 1 d D
O2 O 0.21383(13) 0.53553(15) 0.35980(12) 0.0450(5) Uani 1 1 d D
C1 C 0.17823(17) 0.53291(18) 0.29143(16) 0.0348(5) Uani 1 1 d D
C2 C 0.09551(13) 0.44351(15) 0.26497(12) 0.0413(6) Uani 1 1 d D
C3 C 0.0754(2) 0.3580(2) 0.3019(2) 0.0546(8) Uani 1 1 d D
H3 H 0.1155 0.3589 0.3437 0.066 Uiso 1 1 calc R
C4 C -0.0006(3) 0.2736(3) 0.2792(2) 0.0712(12) Uani 1 1 d D
H4 H -0.0126 0.2169 0.3053 0.085 Uiso 1 1 calc R
C5 C -0.0587(3) 0.2710(3) 0.2194(2) 0.0837(15) Uani 1 1 d D
C6 C -0.0405(3) 0.3554(3) 0.1815(2) 0.102(2) Uani 1 1 d D
H6 H -0.0812 0.3538 0.1398 0.122 Uiso 1 1 calc R
C7 C 0.0371(3) 0.4419(3) 0.2046(2) 0.0706(13) Uani 1 1 d D
H7 H 0.0492 0.4988 0.1789 0.085 Uiso 1 1 calc R
C8 C -0.1390(3) 0.1762(3) 0.1992(3) 0.102(2) Uani 1 1 d D
H8 H -0.1422 0.1223 0.2273 0.122 Uiso 1 1 d .
N1 N 0.2246(6) 0.5795(8) 0.6148(4) 0.128(4) Uani 0.333333 1 d PD
O3 O 0.3035(6) 0.6555(13) 0.4993(4) 0.078(5) Uani 0.333333 1 d PD
C9 C 0.2759(10) 0.5891(11) 0.5487(6) 0.128(4) Uani 0.333333 1 d PD
H9 H 0.2926 0.5420 0.5387 0.153 Uiso 0.333333 1 calc PR
C10 C 0.1986(12) 0.5022(10) 0.6710(7) 0.128(4) Uani 0.333333 1 d PD
H10A H 0.2240 0.4660 0.6474 0.191 Uiso 0.333333 1 d PR
H10B H 0.2267 0.5250 0.7229 0.191 Uiso 0.333333 1 d PR
H10C H 0.1314 0.4630 0.6769 0.191 Uiso 0.333333 1 d PR
C11 C 0.1929(12) 0.6462(10) 0.6329(8) 0.128(4) Uani 0.333333 1 d PD
H11A H 0.2154 0.6905 0.5890 0.191 Uiso 0.333333 1 d PR
H11B H 0.1254 0.6168 0.6363 0.191 Uiso 0.333333 1 d PR
H11C H 0.2207 0.6788 0.6823 0.191 Uiso 0.333333 1 d PR
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'
Mn Mn 0.3368 0.7283 '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 Mn1 O1 92.41(9) . 14_455
O1 Mn1 O1 87.59(9) . 2_665
O2 Mn2 O2 118.38(2) . 2_665
O2 Mn2 O3 88.7(4) . .
O2 Mn2 O3 108.6(4) 2_665 .
O2 Mn2 O3 94.6(6) . 2_665
C1 O1 Mn1 132.79(16) . .
C1 O2 Mn2 109.24(17) . .
O1 C1 O2 122.5(2) . .
O1 C1 C2 119.0(2) . .
O2 C1 C2 118.5(2) . .
C7 C2 C3 118.9(3) . .
C7 C2 C1 121.3(3) . .
C3 C2 C1 119.8(3) . .
C4 C3 C2 121.7(3) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C5 C4 C3 120.0(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 119.6(3) . .
C4 C5 C8 115.9(4) . .
C6 C5 C8 124.5(4) . .
C7 C6 C5 120.5(4) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C2 C7 C6 119.3(3) . .
C2 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C8 C8 C5 124.5(5) 13_455 .
C8 C8 H8 116.8 13_455 .
C5 C8 H8 117.1 . .
C9 N1 C10 121.5(3) . .
C9 N1 C11 121.2(3) . .
C10 N1 C11 117.4(3) . .
C9 O3 Mn2 133.2(11) . .
O3 C9 N1 124.8(4) . .
O3 C9 H9 117.6 . .
N1 C9 H9 117.6 . .
N1 C10 H10A 104.2 . .
N1 C10 H10B 111.3 . .
H10A C10 H10B 109.5 . .
N1 C10 H10C 112.8 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C11 H11A 105.3 . .
N1 C11 H11B 112.8 . .
H11A C11 H11B 109.5 . .
N1 C11 H11C 110.2 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1600(17) .
Mn2 O2 2.0722(19) .
Mn2 O3 2.092(6) .
O1 C1 1.260(3) .
O2 C1 1.266(3) .
C1 C2 1.477(3) .
C2 C7 1.375(5) .
C2 C3 1.406(4) .
C3 C4 1.369(5) .
C3 H3 0.9500 .
C4 C5 1.360(6) .
C4 H4 0.9500 .
C5 C6 1.407(6) .
C5 C8 1.485(5) .
C6 C7 1.400(6) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C8 1.340(9) 13_455
C8 H8 0.9751 .
N1 C9 1.340(3) .
N1 C10 1.451(3) .
N1 C11 1.454(3) .
O3 C9 1.251(3) .
C9 H9 0.9500 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
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_4
O1 Mn1 O1 C1 -113.5(2) 3_565 .
O1 Mn1 O1 C1 154.2(3) 14_455 .
O1 Mn1 O1 C1 66.5(2) 15 .
O1 Mn1 O1 C1 -25.8(3) 2_665 .
O2 Mn2 O2 C1 53.2(2) 3_565 .
O2 Mn2 O2 C1 -101.70(17) 2_665 .
O3 Mn2 O2 C1 147.8(6) . .
O3 Mn2 O2 C1 152.1(6) 3_565 .
O3 Mn2 O2 C1 167.3(3) 2_665 .
Mn1 O1 C1 O2 76.9(3) . .
Mn1 O1 C1 C2 -102.2(2) . .
Mn2 O2 C1 O1 -3.0(3) . .
Mn2 O2 C1 C2 176.13(11) . .
O1 C1 C2 C7 -20.2(2) . .
O2 C1 C2 C7 160.7(2) . .
O1 C1 C2 C3 159.9(2) . .
O2 C1 C2 C3 -19.2(2) . .
C7 C2 C3 C4 0.12(11) . .
C1 C2 C3 C4 180.00(8) . .
C2 C3 C4 C5 0.10(18) . .
C3 C4 C5 C6 -0.3(2) . .
C3 C4 C5 C8 179.95(13) . .
C4 C5 C6 C7 0.2(2) . .
C8 C5 C6 C7 179.98(16) . .
C3 C2 C7 C6 -0.17(17) . .
C1 C2 C7 C6 179.96(11) . .
C5 C6 C7 C2 0.0(2) . .
C4 C5 C8 C8 -168.7(5) . 13_455
C6 C5 C8 C8 11.6(6) . 13_455
O2 Mn2 O3 C9 41.9(12) . .
Mn2 O3 C9 N1 -151.3(9) . .
