#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:15:37 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235966.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_7235966
loop_
_publ_author_name
'Alexandru, Maria-Gabriela'
'Visinescu, Diana'
'Marino, Nadia'
'de Munno, Giovanni'
'Lloret, Francesc'
'Julve, Miguel'
_publ_section_title
;
 {CoIIIMnIII}ncorrugated chains based on heteroleptic cyanido
 metalloligands
;
_journal_issue                   116
_journal_name_full               'RSC Advances'
_journal_page_first              95410
_journal_paper_doi               10.1039/C5RA16307B
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C32 H26 Co Mn N8 O2, (H2 O)'
_chemical_formula_sum            'C32 H28 Co Mn N8 O3'
_chemical_formula_weight         686.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.989(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0141(12)
_cell_length_b                   11.9783(10)
_cell_length_c                   20.0014(18)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.28
_cell_volume                     3211.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71843
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_min         1.519
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6516
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0816P)²+1.2411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5055
_reflns_number_total             6516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra16307b2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235966
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.21524(3) 0.61042(4) 0.16189(2) 0.04323(15) Uani 1 1 d . .
Mn1 Mn 0.41156(3) 0.96160(3) 0.25897(2) 0.03578(14) Uani 1 1 d . .
N1B N 0.18507(18) 0.6350(2) 0.05993(13) 0.0458(6) Uani 1 1 d . U
N2B N 0.1713(2) 0.4572(2) 0.13013(15) 0.0556(7) Uani 1 1 d . U
C1B C 0.2000(3) 0.7283(3) 0.02753(18) 0.0625(9) Uani 1 1 d . U
H1B H 0.2266 0.7906 0.0542 0.075 Uiso 1 1 calc R U
C2B C 0.1770(3) 0.7348(4) -0.0451(2) 0.0774(12) Uani 1 1 d . U
H2B H 0.1876 0.8012 -0.0660 0.093 Uiso 1 1 calc R U
C3B C 0.1385(3) 0.6432(5) -0.08598(19) 0.0755(12) Uani 1 1 d . U
C4B C 0.1232(2) 0.5479(4) -0.05265(18) 0.0658(10) Uani 1 1 d . U
H4B H 0.0969 0.4850 -0.0788 0.079 Uiso 1 1 calc R U
C5B C 0.1467(2) 0.5444(3) 0.02002(16) 0.0507(8) Uani 1 1 d . U
C6B C 0.1382(2) 0.4445(3) 0.06018(18) 0.0530(8) Uani 1 1 d . U
C7B C 0.1034(3) 0.3403(4) 0.0303(2) 0.0706(11) Uani 1 1 d . U
H7B H 0.0801 0.3330 -0.0180 0.085 Uiso 1 1 calc R U
C8B C 0.1038(3) 0.2484(4) 0.0726(3) 0.0847(13) Uani 1 1 d . U
C9B C 0.1382(4) 0.2636(4) 0.1432(3) 0.0939(14) Uani 1 1 d . U
H9B H 0.1404 0.2034 0.1730 0.113 Uiso 1 1 calc R U
C10B C 0.1704(4) 0.3689(4) 0.1713(2) 0.0798(12) Uani 1 1 d . U
H10B H 0.1918 0.3779 0.2196 0.096 Uiso 1 1 calc R U
C11B C 0.1163(4) 0.6483(6) -0.1654(2) 0.114(2) Uani 1 1 d . U
H11A H 0.0901 0.5778 -0.1853 0.171 Uiso 1 1 calc R U
H11B H 0.1767 0.6644 -0.1770 0.171 Uiso 1 1 calc R U
H11C H 0.0682 0.7060 -0.1838 0.171 Uiso 1 1 calc R U
C12B C 0.0679(4) 0.1359(4) 0.0405(4) 0.130(2) Uani 1 1 d . U
H12A H 0.0734 0.0820 0.0769 0.195 Uiso 1 1 calc R U
H12B H 0.1082 0.1127 0.0115 0.195 Uiso 1 1 calc R U
H12C H -0.0005 0.1417 0.0126 0.195 Uiso 1 1 calc R U
C1 C 0.2544(2) 0.7565(3) 0.18908(15) 0.0449(7) Uani 1 1 d . .
N1 N 0.2824(2) 0.8444(2) 0.20797(14) 0.0533(7) Uani 1 1 d . .
C2 C 0.3530(2) 0.5766(2) 0.17130(15) 0.0426(7) Uani 1 1 d . .
N2 N 0.4367(2) 0.5583(2) 0.18080(14) 0.0484(6) Uani 1 1 d . .
C3 C 0.0821(3) 0.6518(4) 0.15860(18) 0.0626(10) Uani 1 1 d . .
N3 N 0.0025(3) 0.6781(4) 0.1561(2) 0.1046(15) Uani 1 1 d . .
C4 C 0.2399(3) 0.5782(4) 0.25739(19) 0.0723(11) Uani 1 1 d . .
N4 N 0.2551(4) 0.5583(5) 0.3150(2) 0.131(2) Uani 1 1 d . .
O1L O 0.33475(16) 1.06448(18) 0.29356(10) 0.0469(5) Uani 1 1 d . .
O2L O 0.39254(16) 1.03462(15) 0.17307(10) 0.0416(5) Uani 1 1 d . .
N1L N 0.43873(19) 0.8672(2) 0.34518(12) 0.0410(6) Uani 1 1 d . .
N2L N 0.50250(17) 0.85128(18) 0.23473(12) 0.0373(5) Uani 1 1 d . .
C1L C 0.3334(2) 1.0773(3) 0.35917(15) 0.0418(7) Uani 1 1 d . .
C2L C 0.2876(3) 1.1749(3) 0.37590(18) 0.0535(8) Uani 1 1 d . .
H2L H 0.2587 1.2262 0.3410 0.064 Uiso 1 1 calc R U
C3L C 0.2856(3) 1.1944(3) 0.44379(19) 0.0607(9) Uani 1 1 d . .
H3L H 0.2547 1.2585 0.4537 0.073 Uiso 1 1 calc R U
C4L C 0.3289(3) 1.1198(4) 0.49740(19) 0.0641(11) Uani 1 1 d . .
H4L H 0.3300 1.1357 0.5431 0.077 Uiso 1 1 calc R U
C5L C 0.3704(2) 1.0219(3) 0.48207(17) 0.0580(9) Uani 1 1 d . .
H5L H 0.3960 0.9700 0.5173 0.070 Uiso 1 1 calc R U
C6L C 0.3745(2) 0.9995(3) 0.41346(15) 0.0448(7) Uani 1 1 d . .
C7L C 0.4203(2) 0.8957(3) 0.40209(15) 0.0451(7) Uani 1 1 d . .
H7L H 0.4379 0.8454 0.4391 0.054 Uiso 1 1 calc R U
C8L C 0.4895(2) 0.7609(2) 0.33924(16) 0.0481(7) Uani 1 1 d . .
H8LA H 0.4410 0.7046 0.3166 0.058 Uiso 1 1 calc R U
H8LB H 0.5265 0.7338 0.3852 0.058 Uiso 1 1 calc R U
C9L C 0.5603(2) 0.7854(2) 0.29554(15) 0.0449(7) Uani 1 1 d . .
H9LA H 0.6177 0.8275 0.3227 0.054 Uiso 1 1 calc R U
H9LB H 0.5835 0.7164 0.2803 0.054 Uiso 1 1 calc R U
C10L C 0.5080(2) 0.8310(2) 0.17266(15) 0.0415(6) Uani 1 1 d . .
H10L H 0.5506 0.7742 0.1675 0.050 Uiso 1 1 calc R U
C11L C 0.4526(2) 0.8906(2) 0.11047(15) 0.0395(6) Uani 1 1 d . .
C12L C 0.4559(3) 0.8501(3) 0.04479(16) 0.0514(8) Uani 1 1 d . .
H12L H 0.4950 0.7881 0.0429 0.062 Uiso 1 1 calc R U
C13L C 0.4022(3) 0.9008(3) -0.01628(17) 0.0572(9) Uani 1 1 d . .
H13L H 0.4039 0.8724 -0.0592 0.069 Uiso 1 1 calc R U
C14L C 0.3455(3) 0.9943(3) -0.01351(17) 0.0536(8) Uani 1 1 d . .
H14L H 0.3094 1.0287 -0.0548 0.064 Uiso 1 1 calc R U
C15L C 0.3420(2) 1.0373(3) 0.05008(15) 0.0457(7) Uani 1 1 d . .
H15L H 0.3033 1.1001 0.0508 0.055 Uiso 1 1 calc R U
C16L C 0.3959(2) 0.9878(2) 0.11320(14) 0.0367(6) Uani 1 1 d . .
O1W O -0.1028(7) 0.9150(9) 0.1292(5) 0.315(6) 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'
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_3
C1 Co1 C4 86.86(16) .
C1 Co1 C3 88.15(15) .
C4 Co1 C3 88.64(18) .
C1 Co1 C2 88.15(12) .
C4 Co1 C2 88.62(16) .
C3 Co1 C2 175.51(13) .
C1 Co1 N1B 96.71(12) .
C4 Co1 N1B 176.36(15) .
C3 Co1 N1B 90.77(13) .
C2 Co1 N1B 92.19(11) .
C1 Co1 N2B 178.21(13) .
C4 Co1 N2B 94.78(16) .
C3 Co1 N2B 91.16(14) .
C2 Co1 N2B 92.61(12) .
N1B Co1 N2B 81.64(12) .
O2L Mn1 O1L 95.01(9) .
O2L Mn1 N2L 90.93(9) .
O1L Mn1 N2L 172.97(9) .
O2L Mn1 N1L 172.64(9) .
O1L Mn1 N1L 92.18(10) .
N2L Mn1 N1L 82.01(10) .
O2L Mn1 N1 89.74(10) .
O1L Mn1 N1 95.87(10) .
N2L Mn1 N1 87.90(10) .
N1L Mn1 N1 87.95(10) .
O2L Mn1 N2 95.86(9) 2_655
O1L Mn1 N2 90.98(10) 2_655
N2L Mn1 N2 84.66(9) 2_655
N1L Mn1 N2 85.58(9) 2_655
N1 Mn1 N2 170.75(10) 2_655
C1B N1B C5B 118.2(3) .
C1B N1B Co1 127.3(2) .
C5B N1B Co1 114.5(2) .
C10B N2B C6B 119.1(3) .
C10B N2B Co1 126.2(3) .
C6B N2B Co1 114.7(2) .
N1B C1B C2B 122.0(4) .
N1B C1B H1B 119.0 .
C2B C1B H1B 119.0 .
C3B C2B C1B 120.2(4) .
C3B C2B H2B 119.9 .
C1B C2B H2B 119.9 .
C4B C3B C2B 117.6(4) .
C4B C3B C11B 121.7(5) .
C2B C3B C11B 120.6(5) .
C3B C4B C5B 120.6(4) .
C3B C4B H4B 119.7 .
C5B C4B H4B 119.7 .
N1B C5B C4B 121.3(3) .
N1B C5B C6B 114.3(3) .
C4B C5B C6B 124.3(3) .
N2B C6B C7B 120.8(4) .
N2B C6B C5B 114.7(3) .
C7B C6B C5B 124.4(3) .
C8B C7B C6B 120.4(4) .
C8B C7B H7B 119.8 .
C6B C7B H7B 119.8 .
C9B C8B C7B 117.5(4) .
C9B C8B C12B 122.1(5) .
C7B C8B C12B 120.4(5) .
C8B C9B C10B 120.7(5) .
C8B C9B H9B 119.7 .
C10B C9B H9B 119.7 .
N2B C10B C9B 121.5(4) .
N2B C10B H10B 119.2 .
C9B C10B H10B 119.2 .
C3B C11B H11A 109.5 .
C3B C11B H11B 109.5 .
H11A C11B H11B 109.5 .
C3B C11B H11C 109.5 .
H11A C11B H11C 109.5 .
H11B C11B H11C 109.5 .
C8B C12B H12A 109.5 .
C8B C12B H12B 109.5 .
H12A C12B H12B 109.5 .
C8B C12B H12C 109.5 .
H12A C12B H12C 109.5 .
H12B C12B H12C 109.5 .
N1 C1 Co1 176.8(3) .
C1 N1 Mn1 149.5(2) .
N2 C2 Co1 176.1(3) .
C2 N2 Mn1 151.6(2) 2_645
N3 C3 Co1 179.0(5) .
N4 C4 Co1 179.6(6) .
C1L O1L Mn1 127.60(19) .
C16L O2L Mn1 126.32(17) .
C7L N1L C8L 121.7(3) .
C7L N1L Mn1 125.2(2) .
C8L N1L Mn1 113.03(19) .
C10L N2L C9L 121.3(2) .
C10L N2L Mn1 125.6(2) .
C9L N2L Mn1 112.93(18) .
O1L C1L C2L 117.8(3) .
O1L C1L C6L 124.1(3) .
C2L C1L C6L 118.1(3) .
C3L C2L C1L 120.7(3) .
C3L C2L H2L 119.7 .
C1L C2L H2L 119.7 .
C2L C3L C4L 121.1(3) .
C2L C3L H3L 119.4 .
C4L C3L H3L 119.4 .
C5L C4L C3L 119.4(3) .
C5L C4L H4L 120.3 .
C3L C4L H4L 120.3 .
C4L C5L C6L 121.0(4) .
C4L C5L H5L 119.5 .
C6L C5L H5L 119.5 .
C5L C6L C1L 119.7(3) .
C5L C6L C7L 117.4(3) .
C1L C6L C7L 122.9(3) .
N1L C7L C6L 125.5(3) .
N1L C7L H7L 117.3 .
C6L C7L H7L 117.3 .
N1L C8L C9L 106.7(2) .
N1L C8L H8LA 110.4 .
C9L C8L H8LA 110.4 .
N1L C8L H8LB 110.4 .
C9L C8L H8LB 110.4 .
H8LA C8L H8LB 108.6 .
N2L C9L C8L 106.4(2) .
N2L C9L H9LA 110.5 .
C8L C9L H9LA 110.5 .
N2L C9L H9LB 110.5 .
C8L C9L H9LB 110.5 .
H9LA C9L H9LB 108.6 .
N2L C10L C11L 124.5(3) .
N2L C10L H10L 117.8 .
C11L C10L H10L 117.8 .
C12L C11L C16L 119.2(3) .
C12L C11L C10L 118.3(3) .
C16L C11L C10L 122.5(3) .
C13L C12L C11L 121.1(3) .
C13L C12L H12L 119.5 .
C11L C12L H12L 119.5 .
C12L C13L C14L 119.6(3) .
C12L C13L H13L 120.2 .
C14L C13L H13L 120.2 .
C13L C14L C15L 120.8(3) .
C13L C14L H14L 119.6 .
C15L C14L H14L 119.6 .
C14L C15L C16L 121.0(3) .
C14L C15L H15L 119.5 .
C16L C15L H15L 119.5 .
O2L C16L C15L 118.7(3) .
O2L C16L C11L 123.1(2) .
C15L C16L C11L 118.3(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C1 1.867(3) .
Co1 C4 1.879(4) .
Co1 C3 1.913(4) .
Co1 C2 1.928(3) .
Co1 N1B 1.980(2) .
Co1 N2B 1.981(3) .
Mn1 O2L 1.8762(19) .
Mn1 O1L 1.895(2) .
Mn1 N2L 1.992(2) .
Mn1 N1L 2.003(2) .
Mn1 N1 2.282(3) .
Mn1 N2 2.412(3) 2_655
N1B C1B 1.339(4) .
N1B C5B 1.361(4) .
N2B C10B 1.342(5) .
N2B C6B 1.348(4) .
C1B C2B 1.395(5) .
C1B H1B 0.9300 .
C2B C3B 1.381(7) .
C2B H2B 0.9300 .
C3B C4B 1.370(6) .
C3B C11B 1.528(5) .
C4B C5B 1.394(5) .
C4B H4B 0.9300 .
C5B C6B 1.465(5) .
C6B C7B 1.408(5) .
C7B C8B 1.387(7) .
C7B H7B 0.9300 .
C8B C9B 1.365(7) .
C8B C12B 1.513(6) .
C9B C10B 1.402(6) .
C9B H9B 0.9300 .
C10B H10B 0.9300 .
C11B H11A 0.9600 .
C11B H11B 0.9600 .
C11B H11C 0.9600 .
C12B H12A 0.9600 .
C12B H12B 0.9600 .
C12B H12C 0.9600 .
C1 N1 1.149(4) .
C2 N2 1.153(4) .
N2 Mn1 2.412(3) 2_645
C3 N3 1.146(5) .
C4 N4 1.134(5) .
O1L C1L 1.327(3) .
O2L C16L 1.336(3) .
N1L C7L 1.285(4) .
N1L C8L 1.480(4) .
N2L C10L 1.290(4) .
N2L C9L 1.477(3) .
C1L C2L 1.419(5) .
C1L C6L 1.419(5) .
C2L C3L 1.386(5) .
C2L H2L 0.9300 .
C3L C4L 1.392(6) .
C3L H3L 0.9300 .
C4L C5L 1.383(5) .
C4L H4L 0.9300 .
C5L C6L 1.416(4) .
C5L H5L 0.9300 .
C6L C7L 1.447(5) .
C7L H7L 0.9300 .
C8L C9L 1.530(4) .
C8L H8LA 0.9700 .
C8L H8LB 0.9700 .
C9L H9LA 0.9700 .
C9L H9LB 0.9700 .
C10L C11L 1.447(4) .
C10L H10L 0.9300 .
C11L C12L 1.413(4) .
C11L C16L 1.420(4) .
C12L C13L 1.375(5) .
C12L H12L 0.9300 .
C13L C14L 1.383(5) .
C13L H13L 0.9300 .
C14L C15L 1.387(4) .
C14L H14L 0.9300 .
C15L C16L 1.400(4) .
C15L H15L 0.9300 .
