#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/26/7212615.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_7212615
loop_
_publ_author_name
'Inglis, Ross'
'Katsenis, Athanassios D.'
'Collins, Anna'
'White, Fraser'
'Milios, Constantinos J.'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
_publ_section_title
;
 Assembling molecular triangles into discrete and infinite architectures
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2064
_journal_paper_doi               10.1039/c002761h
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        CMs8
_chemical_formula_moiety         'C39 H30 Cl1 Mn3 N6 O11, 4(C H4 O)'
_chemical_formula_sum            'C42 H42 Cl Mn3 N6 O14'
_chemical_formula_weight         1055.07
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-03-10
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   15.6887(3)
_cell_length_b                   15.6887(3)
_cell_length_c                   22.2702(8)
_cell_measurement_reflns_used    4984
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     4747.1(2)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21939
_diffrn_reflns_theta_full        28.266
_diffrn_reflns_theta_max         29.443
_diffrn_reflns_theta_min         2.365
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_recrystallization_method
;
Slow evaporation of MeOH/CH₂Cl₂ solution.
;
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.7718
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000525
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Quasi-Unit weights
W = 1.0 or 1./2F
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1807
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1807
_reflns_limit_h_max              0
_reflns_limit_h_min              -18
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                2569
_reflns_number_total             4188
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1095
_oxford_refine_ls_scale          0.2095(2)
_oxford_reflns_number_all        4173
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb8039 in P-3c1'
_cod_data_source_file            c002761h.txt
_cod_data_source_block           EB8039
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -3 c 1 '
_cod_original_formula_sum        'C42 H42 Cl1 Mn3 N6 O14'
_cod_database_code               7212615
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x-y,z
y,-x+y,-z
-x+y,-x,z
x-y,x,-z
-x+y,y,z+1/2
x-y,-y,-z+1/2
x,x-y,z+1/2
-x,-x+y,-z+1/2
-y,-x,z+1/2
y,x,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mn1 Mn 0.65454(5) 0.44607(5) 0.46730(3) 0.0242 1.0000 Uani . .
O2 O 0.6667 0.3333 0.4809(2) 0.0235 1.0000 Uani S T
O3 O 0.5152(3) 0.3702(3) 0.46918(17) 0.0331 1.0000 Uani . .
N4 N 0.4715(3) 0.2713(3) 0.45941(19) 0.0285 1.0000 Uani . .
C5 C 0.3788(4) 0.2281(5) 0.4488(3) 0.0423 1.0000 Uani . .
C6 C 0.3174(4) 0.1251(5) 0.4370(3) 0.0486 1.0000 Uani . .
C7 C 0.3544(4) 0.0608(4) 0.4335(3) 0.0368 1.0000 Uani . .
O8 O 0.4482(3) 0.0894(3) 0.44114(17) 0.0343 1.0000 Uani . .
C9 C 0.2897(5) -0.0385(5) 0.4193(3) 0.0530 1.0000 Uani . .
C10 C 0.1915(6) -0.0716(6) 0.4106(5) 0.0802 1.0000 Uani . .
C11 C 0.1539(6) -0.0091(7) 0.4154(6) 0.1086 1.0000 Uani . .
C12 C 0.2162(6) 0.0877(6) 0.4271(6) 0.0970 1.0000 Uani . .
N13 N 0.6548(3) 0.4895(3) 0.56485(19) 0.0291 1.0000 Uani . .
C14 C 0.7025(4) 0.4817(4) 0.6117(2) 0.0348 1.0000 Uani . .
C15 C 0.6865(5) 0.5019(4) 0.6702(3) 0.0383 1.0000 Uani . .
C16 C 0.6197(4) 0.5333(4) 0.6816(2) 0.0326 1.0000 Uani . .
C17 C 0.5706(4) 0.5419(4) 0.6316(2) 0.0365 1.0000 Uani . .
C18 C 0.5896(4) 0.5194(4) 0.5761(2) 0.0360 1.0000 Uani . .
C19 C 0.6019(4) 0.5547(4) 0.7433(2) 0.0370 1.0000 Uani . .
Cl20 Cl 0.6667 0.3333 0.33521(9) 0.0331 1.0000 Uani S T
O21 O 0.6407(3) 0.4033(3) 0.35753(17) 0.0461 1.0000 Uani . .
O22 O 0.6667 0.3333 0.2710(3) 0.0543 1.0000 Uani S T
H51 H 0.3493 0.2681 0.4495 0.0481 1.0000 Uiso R .
H91 H 0.3130 -0.0840 0.4160 0.0543 1.0000 Uiso R .
H101 H 0.1500 -0.1391 0.4008 0.0859 1.0000 Uiso R .
H111 H 0.0877 -0.0322 0.4078 0.1362 1.0000 Uiso R .
H121 H 0.1920 0.1306 0.4296 0.1190 1.0000 Uiso R .
H141 H 0.7487 0.4606 0.6042 0.0376 1.0000 Uiso R .
H151 H 0.7218 0.4947 0.7007 0.0450 1.0000 Uiso R .
H171 H 0.5244 0.5607 0.6364 0.0463 1.0000 Uiso R .
H181 H 0.5562 0.5251 0.5431 0.0441 1.0000 Uiso R .
H191 H 0.6265 0.5346 0.7749 0.0454 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 5_665 Mn1 O8 5_665 89.77(18) yes
N4 5_665 Mn1 Mn1 5_665 59.53(13) yes
O8 5_665 Mn1 Mn1 5_665 146.04(13) yes
N4 5_665 Mn1 O2 . 90.22(13) yes
O8 5_665 Mn1 O2 . 171.0(2) yes
Mn1 5_665 Mn1 O2 . 31.26(4) yes
N4 5_665 Mn1 O3 . 175.91(18) yes
O8 5_665 Mn1 O3 . 87.62(17) yes
Mn1 5_665 Mn1 O3 . 122.10(11) yes
O2 . Mn1 O3 . 91.87(12) yes
N4 5_665 Mn1 N13 . 93.41(17) yes
O8 5_665 Mn1 N13 . 90.93(16) yes
Mn1 5_665 Mn1 N13 . 104.07(11) yes
O2 . Mn1 N13 . 98.1(2) yes
O3 . Mn1 N13 . 89.77(16) yes
N4 5_665 Mn1 O21 . 90.32(16) yes
O8 5_665 Mn1 O21 . 84.28(15) yes
Mn1 5_665 Mn1 O21 . 81.95(10) yes
O2 . Mn1 O21 . 86.71(19) yes
O3 . Mn1 O21 . 86.30(16) yes
N13 . Mn1 O21 . 173.93(15) yes
Mn1 3_655 O2 Mn1 . 117.48(9) yes
Mn1 3_655 O2 Mn1 5_665 117.48(9) yes
Mn1 . O2 Mn1 5_665 117.48(9) yes
Mn1 . O3 N4 . 118.5(3) yes
O3 . N4 Mn1 3_655 117.9(3) yes
O3 . N4 C5 . 115.0(4) yes
Mn1 3_655 N4 C5 . 127.0(4) yes
N4 . C5 C6 . 125.1(6) yes
N4 . C5 H51 . 116.6 no
C6 . C5 H51 . 118.3 no
C5 . C6 C7 . 122.6(5) yes
C5 . C6 C12 . 118.7(6) yes
C7 . C6 C12 . 118.8(6) yes
C6 . C7 O8 . 123.0(5) yes
C6 . C7 C9 . 118.8(6) yes
O8 . C7 C9 . 118.2(6) yes
C7 . O8 Mn1 3_655 131.6(4) yes
C7 . C9 C10 . 120.2(7) yes
C7 . C9 H91 . 120.8 no
C10 . C9 H91 . 119.0 no
C9 . C10 C11 . 121.3(7) yes
C9 . C10 H101 . 117.9 no
C11 . C10 H101 . 120.8 no
C10 . C11 C12 . 119.1(8) yes
C10 . C11 H111 . 120.0 no
C12 . C11 H111 . 120.8 no
C6 . C12 C11 . 121.8(8) yes
C6 . C12 H121 . 118.5 no
C11 . C12 H121 . 119.8 no
Mn1 . N13 C14 . 129.9(4) yes
Mn1 . N13 C18 . 113.2(3) yes
C14 . N13 C18 . 116.6(5) yes
N13 . C14 C15 . 122.8(5) yes
N13 . C14 H141 . 117.2 no
C15 . C14 H141 . 120.0 no
C14 . C15 C16 . 120.4(5) yes
C14 . C15 H151 . 118.4 no
C16 . C15 H151 . 121.2 no
C15 . C16 C17 . 116.1(5) yes
C15 . C16 C19 . 121.0(5) yes
C17 . C16 C19 . 122.9(5) yes
C16 . C17 C18 . 119.7(5) yes
C16 . C17 H171 . 120.1 no
C18 . C17 H171 . 120.1 no
C17 . C18 N13 . 124.3(5) yes
C17 . C18 H181 . 119.0 no
N13 . C18 H181 . 116.7 no
C16 . C19 C19 12_556 124.4(7) yes
C16 . C19 H191 . 118.0 no
C19 12_556 C19 H191 . 117.6 no
O21 3_655 Cl20 O21 5_665 108.70(17) yes
O21 3_655 Cl20 O21 . 108.70(17) yes
O21 5_665 Cl20 O21 . 108.70(17) yes
O21 3_655 Cl20 O22 . 110.23(17) yes
O21 5_665 Cl20 O22 . 110.23(17) yes
O21 . Cl20 O22 . 110.23(17) yes
Mn1 . O21 Cl20 . 121.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N4 5_665 1.988(4) yes
Mn1 O8 5_665 1.866(4) yes
Mn1 Mn1 5_665 3.2407(13) yes
Mn1 O2 . 1.8955(11) yes
Mn1 O3 . 1.896(4) yes
Mn1 N13 . 2.276(4) yes
Mn1 O21 . 2.515(4) yes
O3 N4 . 1.364(5) yes
N4 C5 . 1.283(7) yes
C5 C6 . 1.433(8) yes
C5 H51 . 0.947 no
C6 C7 . 1.395(9) yes
C6 C12 . 1.408(9) yes
C7 O8 . 1.317(7) yes
C7 C9 . 1.406(8) yes
C9 C10 . 1.372(10) yes
C9 H91 . 0.953 no
C10 C11 . 1.378(12) yes
C10 H101 . 0.951 no
C11 C12 . 1.358(12) yes
C11 H111 . 0.928 no
C12 H121 . 0.924 no
N13 C14 . 1.324(7) yes
N13 C18 . 1.346(7) yes
C14 C15 . 1.392(7) yes
C14 H141 . 0.951 no
C15 C16 . 1.385(8) yes
C15 H151 . 0.919 no
C16 C17 . 1.398(7) yes
C16 C19 . 1.475(7) yes
C17 C18 . 1.358(7) yes
C17 H171 . 0.915 no
C18 H181 . 0.932 no
C19 C19 12_556 1.317(11) yes
C19 H191 . 0.930 no
Cl20 O21 3_655 1.438(4) yes
Cl20 O21 5_665 1.438(4) yes
Cl20 O21 . 1.438(4) yes
Cl20 O22 . 1.429(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C18 H181 O3 2_666 129 0.93 2.42 3.094(11) yes
