#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:55:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179906 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020242.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_7020242
loop_
_publ_author_name
'Viciano-Chumillas, Marta'
'Giménez-Marqués, Mónica'
'Tanase, Stefania'
'Mutikainen, Ilpo'
'Turpeinen, Urho'
'Smits, Jan M. M.'
'de Gelder, René'
'Jos de Jongh, L.'
'Reedijk, Jan'
_publ_section_title
;
 Mononuclear and dinuclear manganese compounds stabilized by
 supramolecular interactions.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10249
_journal_page_last               10257
_journal_paper_doi               10.1039/c2dt31060k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C30 H22 Mn N7 O2'
_chemical_formula_sum            'C30 H22 Mn N7 O2'
_chemical_formula_weight         567.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6920(10)
_cell_length_b                   12.8650(10)
_cell_length_c                   22.539(2)
_cell_measurement_reflns_used    23888
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.89
_cell_volume                     2493.8(4)
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ω-scan
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23888
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.8840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0413
_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)+(0.0577P)²+1.3946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                4468
_reflns_number_total             5697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31060k.txt
_cod_data_source_block           mvc307
_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 2.4.2 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      P21/c
_cod_database_code               7020242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mn1 Mn 0.37813(4) 0.72453(2) 0.458861(14) 0.02026(10) Uani 1 1 d .
N1 N 0.4922(2) 0.84226(16) 0.41893(10) 0.0332(5) Uani 1 1 d .
N2 N 0.5064(2) 0.93320(15) 0.42399(9) 0.0264(4) Uani 1 1 d .
N3 N 0.5187(2) 1.02342(16) 0.42509(11) 0.0402(5) Uani 1 1 d .
N11 N 0.51814(19) 0.60840(13) 0.44480(8) 0.0207(4) Uani 1 1 d .
N12 N 0.4983(2) 0.55413(14) 0.39321(8) 0.0223(4) Uani 1 1 d .
H12A H 0.4208 0.5637 0.3640 0.027 Uiso 1 1 calc R
C13 C 0.6121(2) 0.48322(16) 0.39194(10) 0.0218(4) Uani 1 1 d .
C14 C 0.6184(2) 0.41758(17) 0.33946(10) 0.0225(4) Uani 1 1 d .
C15 C 0.5363(3) 0.44295(19) 0.28385(11) 0.0296(5) Uani 1 1 d .
H15A H 0.4735 0.5037 0.2798 0.036 Uiso 1 1 calc R
C16 C 0.5449(3) 0.3807(2) 0.23428(11) 0.0334(5) Uani 1 1 d .
H16A H 0.4864 0.3980 0.1967 0.040 Uiso 1 1 calc R
C17 C 0.6385(3) 0.29367(19) 0.23961(12) 0.0335(6) Uani 1 1 d .
H17A H 0.6457 0.2516 0.2055 0.040 Uiso 1 1 calc R
C18 C 0.7215(3) 0.26760(19) 0.29439(12) 0.0370(6) Uani 1 1 d .
H18A H 0.7860 0.2077 0.2979 0.044 Uiso 1 1 calc R
C19 C 0.7112(3) 0.32855(18) 0.34446(11) 0.0303(5) Uani 1 1 d .
H19A H 0.7675 0.3096 0.3822 0.036 Uiso 1 1 calc R
C110 C 0.7107(2) 0.49345(16) 0.44567(10) 0.0232(4) Uani 1 1 d .
H11A H 0.8022 0.4543 0.4583 0.028 Uiso 1 1 calc R
C111 C 0.6487(2) 0.57311(16) 0.47786(10) 0.0219(4) Uani 1 1 d .
C112 C 0.7033(2) 0.61665(16) 0.53674(10) 0.0218(4) Uani 1 1 d .
C113 C 0.8384(3) 0.57625(18) 0.57112(11) 0.0287(5) Uani 1 1 d .
H11B H 0.8938 0.5221 0.5548 0.034 Uiso 1 1 calc R
C114 C 0.8921(3) 0.6129(2) 0.62737(11) 0.0349(6) Uani 1 1 d .
H11C H 0.9825 0.5838 0.6500 0.042 Uiso 1 1 calc R
C115 C 0.8129(3) 0.6933(2) 0.65111(11) 0.0351(6) Uani 1 1 d .
H11D H 0.8512 0.7203 0.6896 0.042 Uiso 1 1 calc R
C116 C 0.6788(3) 0.73424(18) 0.61904(10) 0.0288(5) Uani 1 1 d .
H11E H 0.6251 0.7885 0.6360 0.035 Uiso 1 1 calc R
C117 C 0.6215(2) 0.69634(17) 0.56188(10) 0.0228(4) Uani 1 1 d .
O118 O 0.48707(18) 0.73715(12) 0.53481(7) 0.0274(3) Uani 1 1 d .
N21 N 0.1959(2) 0.79512(13) 0.48509(8) 0.0216(4) Uani 1 1 d .
N22 N 0.2047(2) 0.85389(14) 0.53555(8) 0.0224(4) Uani 1 1 d .
H22A H 0.2920 0.8714 0.5582 0.027 Uiso 1 1 calc R
C23 C 0.0611(2) 0.88184(16) 0.54634(10) 0.0215(4) Uani 1 1 d .
C24 C 0.0348(2) 0.94592(16) 0.59786(9) 0.0214(4) Uani 1 1 d .
C25 C 0.1552(3) 0.97984(18) 0.64096(10) 0.0280(5) Uani 1 1 d .
H25A H 0.2595 0.9619 0.6374 0.034 Uiso 1 1 calc R
C26 C 0.1246(3) 1.03954(18) 0.68912(10) 0.0289(5) Uani 1 1 d .
H26A H 0.2078 1.0626 0.7182 0.035 Uiso 1 1 calc R
C27 C -0.0269(3) 1.06569(18) 0.69498(10) 0.0282(5) Uani 1 1 d .
H27A H -0.0482 1.1062 0.7281 0.034 Uiso 1 1 calc R
C28 C -0.1464(3) 1.03233(19) 0.65236(11) 0.0308(5) Uani 1 1 d .
H28A H -0.2505 1.0504 0.6562 0.037 Uiso 1 1 calc R
C29 C -0.1172(3) 0.97316(18) 0.60418(10) 0.0267(5) Uani 1 1 d .
H29A H -0.2011 0.9509 0.5752 0.032 Uiso 1 1 calc R
C210 C -0.0434(2) 0.83839(16) 0.50131(10) 0.0230(4) Uani 1 1 d .
H21A H -0.1535 0.8434 0.4970 0.028 Uiso 1 1 calc R
C211 C 0.0432(2) 0.78572(15) 0.46326(10) 0.0205(4) Uani 1 1 d .
C212 C -0.0101(2) 0.73182(16) 0.40688(10) 0.0208(4) Uani 1 1 d .
C213 C -0.1687(3) 0.73296(17) 0.38408(10) 0.0256(5) Uani 1 1 d .
H21B H -0.2397 0.7652 0.4067 0.031 Uiso 1 1 calc R
C214 C -0.2243(3) 0.68820(18) 0.32941(11) 0.0294(5) Uani 1 1 d .
H21C H -0.3324 0.6898 0.3147 0.035 Uiso 1 1 calc R
C215 C -0.1219(3) 0.64108(17) 0.29616(11) 0.0282(5) Uani 1 1 d .
H21D H -0.1595 0.6104 0.2585 0.034 Uiso 1 1 calc R
C216 C 0.0352(3) 0.63876(17) 0.31780(10) 0.0256(5) Uani 1 1 d .
H21E H 0.1047 0.6061 0.2948 0.031 Uiso 1 1 calc R
C217 C 0.0937(2) 0.68359(16) 0.37293(10) 0.0215(4) Uani 1 1 d .
O218 O 0.24809(17) 0.67788(13) 0.39088(7) 0.0276(4) Uani 1 1 d .
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
O118 Mn1 O218 163.99(7)
O118 Mn1 N11 88.28(7)
O218 Mn1 N11 86.52(7)
O118 Mn1 N21 90.46(7)
O218 Mn1 N21 88.68(7)
N11 Mn1 N21 157.83(7)
O118 Mn1 N1 97.16(8)
O218 Mn1 N1 98.55(8)
N11 Mn1 N1 97.89(8)
N21 Mn1 N1 104.22(8)
N2 N1 Mn1 136.72(17)
N3 N2 N1 175.7(3)
C111 N11 N12 107.24(17)
C111 N11 Mn1 130.95(15)
N12 N11 Mn1 121.63(13)
N11 N12 C13 111.49(17)
N11 N12 H12A 124.3
C13 N12 H12A 124.3
N12 C13 C110 106.26(18)
N12 C13 C14 121.45(19)
C110 C13 C14 132.22(19)
C15 C14 C19 118.8(2)
C15 C14 C13 121.4(2)
C19 C14 C13 119.9(2)
C16 C15 C14 120.8(2)
C16 C15 H15A 119.6
C14 C15 H15A 119.6
C17 C16 C15 119.9(2)
C17 C16 H16A 120.0
C15 C16 H16A 120.0
C18 C17 C16 120.1(2)
C18 C17 H17A 120.0
C16 C17 H17A 120.0
C17 C18 C19 120.3(2)
C17 C18 H18A 119.9
C19 C18 H18A 119.9
C18 C19 C14 120.2(2)
C18 C19 H19A 119.9
C14 C19 H19A 119.9
C13 C110 C111 106.60(18)
C13 C110 H11A 126.7
C111 C110 H11A 126.7
N11 C111 C110 108.41(19)
N11 C111 C112 120.89(19)
C110 C111 C112 130.70(19)
C113 C112 C117 118.4(2)
C113 C112 C111 119.7(2)
C117 C112 C111 121.92(19)
C114 C113 C112 121.8(2)
C114 C113 H11B 119.1
C112 C113 H11B 119.1
C113 C114 C115 119.4(2)
C113 C114 H11C 120.3
C115 C114 H11C 120.3
C116 C115 C114 120.5(2)
C116 C115 H11D 119.7
C114 C115 H11D 119.7
C115 C116 C117 120.6(2)
C115 C116 H11E 119.7
C117 C116 H11E 119.7
O118 C117 C116 116.9(2)
O118 C117 C112 123.8(2)
C116 C117 C112 119.3(2)
C117 O118 Mn1 133.21(15)
C211 N21 N22 106.74(17)
C211 N21 Mn1 129.27(15)
N22 N21 Mn1 123.50(13)
C23 N22 N21 110.86(17)
C23 N22 H22A 124.6
N21 N22 H22A 124.6
N22 C23 C210 106.64(19)
N22 C23 C24 122.95(19)
C210 C23 C24 130.41(19)
C25 C24 C29 118.6(2)
C25 C24 C23 122.73(19)
C29 C24 C23 118.70(19)
C26 C25 C24 120.7(2)
C26 C25 H25A 119.7
C24 C25 H25A 119.7
C27 C26 C25 120.2(2)
C27 C26 H26A 119.9
C25 C26 H26A 119.9
C28 C27 C26 119.3(2)
C28 C27 H27A 120.3
C26 C27 H27A 120.3
C27 C28 C29 121.0(2)
C27 C28 H28A 119.5
C29 C28 H28A 119.5
C28 C29 C24 120.3(2)
C28 C29 H29A 119.9
C24 C29 H29A 119.9
C23 C210 C211 107.02(18)
C23 C210 H21A 126.5
C211 C210 H21A 126.5
N21 C211 C210 108.74(19)
N21 C211 C212 121.94(19)
C210 C211 C212 129.26(19)
C213 C212 C217 118.6(2)
C213 C212 C211 119.0(2)
C217 C212 C211 122.25(19)
C214 C213 C212 121.4(2)
C214 C213 H21B 119.3
C212 C213 H21B 119.3
C215 C214 C213 119.7(2)
C215 C214 H21C 120.1
C213 C214 H21C 120.1
C216 C215 C214 119.9(2)
C216 C215 H21D 120.1
C214 C215 H21D 120.1
C215 C216 C217 121.3(2)
C215 C216 H21E 119.4
C217 C216 H21E 119.4
O218 C217 C216 117.61(19)
O218 C217 C212 123.34(19)
C216 C217 C212 119.05(19)
C217 O218 Mn1 133.47(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mn1 O118 1.8395(16)
Mn1 O218 1.8666(15)
Mn1 N11 1.9812(17)
Mn1 N21 1.9887(18)
Mn1 N1 2.085(2)
N1 N2 1.180(3)
N2 N3 1.165(3)
N11 C111 1.343(3)
N11 N12 1.346(2)
N12 C13 1.349(3)
N12 H12A 0.8800
C13 C110 1.385(3)
C13 C14 1.461(3)
C14 C15 1.388(3)
C14 C19 1.396(3)
C15 C16 1.385(3)
C15 H15A 0.9500
C16 C17 1.379(4)
C16 H16A 0.9500
C17 C18 1.378(4)
C17 H17A 0.9500
C18 C19 1.388(3)
C18 H18A 0.9500
C19 H19A 0.9500
C110 C111 1.407(3)
C110 H11A 0.9500
C111 C112 1.455(3)
C112 C113 1.409(3)
C112 C117 1.412(3)
C113 C114 1.370(3)
C113 H11B 0.9500
C114 C115 1.391(4)
C114 H11C 0.9500
C115 C116 1.383(3)
C115 H11D 0.9500
C116 C117 1.400(3)
C116 H11E 0.9500
C117 O118 1.344(3)
N21 C211 1.352(3)
N21 N22 1.359(2)
N22 C23 1.355(3)
N22 H22A 0.8800
C23 C210 1.379(3)
C23 C24 1.469(3)
C24 C25 1.391(3)
C24 C29 1.394(3)
C25 C26 1.386(3)
C25 H25A 0.9500
C26 C27 1.384(3)
C26 H26A 0.9500
C27 C28 1.377(3)
C27 H27A 0.9500
C28 C29 1.379(3)
C28 H28A 0.9500
C29 H29A 0.9500
C210 C211 1.396(3)
C210 H21A 0.9500
C211 C212 1.463(3)
C212 C213 1.401(3)
C212 C217 1.409(3)
C213 C214 1.382(3)
C213 H21B 0.9500
C214 C215 1.383(3)
C214 H21C 0.9500
C215 C216 1.383(3)
C215 H21D 0.9500
C216 C217 1.397(3)
C216 H21E 0.9500
C217 O218 1.346(2)
