#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:47:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179990 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/84/7028433.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_7028433
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 Co2 Mn N2 O14'
_chemical_formula_sum            'C54 H44 Co2 Mn N2 O14'
_chemical_formula_weight         1117.71
_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                   16.147(2)
_cell_length_b                   16.147(2)
_cell_length_c                   16.617(4)
_cell_measurement_reflns_used    4994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.52
_cell_volume                     3752.0(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker 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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0343
_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            19174
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1719
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                1812
_reflns_number_total             2419
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt52939h.txt
_cod_data_source_block           Co2Mn
_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        3752.0(15)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7028433
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 0.6667 0.3333 0.3333 0.01437(13) Uani 1 6 d S
Co1 Co 0.6667 0.3333 0.54926(2) 0.02439(13) Uani 1 3 d S
O1 O 0.73296(8) 0.45706(8) 0.40837(7) 0.0264(3) Uani 1 1 d D
O2 O 0.66380(9) 0.45126(9) 0.52594(7) 0.0289(3) Uani 1 1 d D
C1 C 0.69483(12) 0.48759(12) 0.45649(11) 0.0255(4) Uani 1 1 d .
C2 C 0.68534(14) 0.57110(12) 0.43356(11) 0.0313(4) Uani 1 1 d D
C3 C 0.74146(18) 0.63219(17) 0.37250(14) 0.0476(6) Uani 1 1 d .
H3 H 0.7871 0.6212 0.3457 0.057 Uiso 1 1 calc R
C4 C 0.7308(2) 0.7090(2) 0.35080(16) 0.0631(9) Uani 1 1 d .
H4 H 0.7713 0.7520 0.3106 0.076 Uiso 1 1 calc R
C5 C 0.6615(2) 0.72465(17) 0.38700(15) 0.0505(6) Uani 1 1 d .
C6 C 0.60641(18) 0.66322(17) 0.44834(14) 0.0467(6) Uani 1 1 d .
H6 H 0.5594 0.6729 0.4742 0.056 Uiso 1 1 calc R
C7 C 0.61883(16) 0.58902(15) 0.47210(13) 0.0395(5) Uani 1 1 d .
H7 H 0.5818 0.5492 0.5153 0.047 Uiso 1 1 calc R
C8 C 0.6446(2) 0.80232(19) 0.36309(16) 0.0588(8) Uani 1 1 d .
H8 H 0.5981 0.8091 0.3927 0.071 Uiso 1 1 calc R
O3 O 0.6923(4) 0.3612(4) 0.6684(2) 0.0429(15) Uani 0.333333 1 d PD
N1 N 0.6862(6) 0.4393(6) 0.7818(3) 0.124(3) Uani 0.333333 1 d PD
C9 C 0.6499(7) 0.3898(7) 0.7138(4) 0.124(3) Uani 0.333333 1 d PD
H9 H 0.5873 0.3752 0.6988 0.148 Uiso 0.333333 1 calc PR
C10 C 0.7858(6) 0.4753(8) 0.8035(5) 0.124(3) Uani 0.333333 1 d PD
H10A H 0.8206 0.5350 0.7730 0.185 Uiso 0.333333 1 d PR
H10B H 0.8077 0.4311 0.7870 0.185 Uiso 0.333333 1 d PR
H10C H 0.7977 0.4888 0.8611 0.185 Uiso 0.333333 1 d PR
C11 C 0.6297(8) 0.4633(8) 0.8346(5) 0.124(3) Uani 0.333333 1 d PD
H11A H 0.5620 0.4322 0.8198 0.185 Uiso 0.333333 1 d PR
H11B H 0.6365 0.4361 0.8853 0.185 Uiso 0.333333 1 d PR
H11C H 0.6549 0.5321 0.8414 0.185 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'
Co Co 0.3494 0.9721 '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 89.30(5) . 2_655
O2 Co1 O2 116.21(2) 2_655 .
O2 Co1 O3 113.69(11) 2_655 .
O2 Co1 O3 94.5(3) . .
O2 Co1 O3 95.6(3) . 2_655
C1 O1 Mn1 128.84(11) . .
C1 O2 Co1 115.40(11) . .
O1 C1 O2 123.61(16) . .
O1 C1 C2 119.32(16) . .
O2 C1 C2 117.06(15) . .
C3 C2 C7 118.88(16) . .
C3 C2 C1 120.44(16) . .
C7 C2 C1 120.67(17) . .
C4 C3 C2 119.86(19) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 121.3(2) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 118.1(2) . .
C6 C5 C8 118.91(19) . .
C4 C5 C8 123.0(2) . .
C7 C6 C5 121.0(2) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C2 120.85(19) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
C8 C8 C5 125.9(3) 16_665 .
C8 C8 H8 117.0 16_665 .
C5 C8 H8 117.0 . .
C9 O3 Co1 125.6(6) . .
C9 N1 C11 121.6(3) . .
C9 N1 C10 120.8(3) . .
C11 N1 C10 117.5(2) . .
O3 C9 N1 124.9(4) . .
O3 C9 H9 117.5 . .
N1 C9 H9 117.5 . .
N1 C10 H10A 103.9 . .
N1 C10 H10B 111.8 . .
H10A C10 H10B 109.5 . .
N1 C10 H10C 112.6 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C11 H11A 113.7 . .
N1 C11 H11B 100.0 . .
H11A C11 H11B 109.5 . .
N1 C11 H11C 114.3 . .
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 2.1338(12) .
Co1 O2 1.9662(12) .
Co1 O3 2.027(3) .
O1 C1 1.251(2) .
O2 C1 1.278(2) .
C1 C2 1.481(2) .
C2 C3 1.389(3) .
C2 C7 1.399(3) .
C3 C4 1.383(3) .
C3 H3 0.9500 .
C4 C5 1.400(3) .
C4 H4 0.9500 .
C5 C6 1.390(3) .
C5 C8 1.465(3) .
C6 C7 1.368(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C8 1.332(5) 16_665
C8 H8 0.9500 .
O3 C9 1.251(3) .
N1 C9 1.339(3) .
N1 C11 1.450(3) .
N1 C10 1.456(3) .
C9 H9 0.9500 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
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 -109.09(13) 3_665 .
O1 Mn1 O1 C1 160.22(16) 17 .
O1 Mn1 O1 C1 70.91(13) 18_545 .
O1 Mn1 O1 C1 -19.78(16) 2_655 .
O2 Co1 O2 C1 48.70(14) 3_665 .
O2 Co1 O2 C1 -93.60(11) 2_655 .
O3 Co1 O2 C1 156.9(3) 3_665 .
O3 Co1 O2 C1 147.2(2) . .
O3 Co1 O2 C1 168.6(2) 2_655 .
Mn1 O1 C1 O2 76.9(2) . .
Mn1 O1 C1 C2 -103.91(17) . .
Co1 O2 C1 O1 -6.4(2) . .
Co1 O2 C1 C2 174.33(12) . .
O1 C1 C2 C3 -19.2(3) . .
O2 C1 C2 C3 160.1(2) . .
O1 C1 C2 C7 159.86(19) . .
O2 C1 C2 C7 -20.9(3) . .
C7 C2 C3 C4 -0.1(4) . .
C1 C2 C3 C4 179.0(2) . .
C2 C3 C4 C5 -2.6(5) . .
C3 C4 C5 C6 3.0(5) . .
C3 C4 C5 C8 -176.9(3) . .
C4 C5 C6 C7 -0.7(4) . .
C8 C5 C6 C7 179.3(3) . .
C5 C6 C7 C2 -2.0(4) . .
C3 C2 C7 C6 2.4(3) . .
C1 C2 C7 C6 -176.6(2) . .
C6 C5 C8 C8 -177.2(4) . 16_665
C4 C5 C8 C8 2.8(6) . 16_665
O2 Co1 O3 C9 45.7(7) . .
Co1 O3 C9 N1 -155.0(7) . .
C11 N1 C9 O3 -174.9(10) . .
C10 N1 C9 O3 8.1(16) . .
