#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/11/7011118.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_7011118
loop_
_publ_author_name
'Dan M. J. Doble'
'Alexander J. Blake'
'Wan-Sheung Li'
'Martin Schröder'
_publ_section_title
;
 Na+-Mediated aggregation of imino-carboxylate transition metal
 complexes
;
_journal_issue                   21
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3137
_journal_page_last               3139
_journal_paper_doi               10.1039/b107873a
_journal_year                    2001
_chemical_formula_sum            'C36 H66 Mn2 N8 Na2 O18'
_chemical_formula_weight         1054.82
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens
;
all carbon bonded H-atoms were placed at calculated positions, and the
hydroxyl H-atom on the two non-disorder methanol molecules were located
from a difference-Fourier map. No H-atoms were calculated for the disordered
methanol molecule.
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difference-Fourier
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.16(4)
_cell_angle_beta                 107.27(3)
_cell_angle_gamma                106.27(3)
_cell_formula_units_Z            1
_cell_length_a                   10.094(3)
_cell_length_b                   11.423(5)
_cell_length_c                   12.613(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      15
_cell_volume                     1245.0(9)
_computing_cell_refinement       'Stadi4 (Stoe & Cie, 1997a)'
_computing_data_collection       'Stadi4 (Stoe & Cie, 1997a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997b)'
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       'ω-θ profile fitting'
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4395
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        'variation +/- 2'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   'Psi scans'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal prism'
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.53
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment
;
riding model for the C-bonded H-atoms; isotropic refinement for the hydroxyl
H-atoms
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4381
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0718P)²+2.4064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                4058
_reflns_number_total             4402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107873a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+2.4064P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+2.4064P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1245.0(7)
_cod_database_code               7011118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.35016(4) 0.84862(4) 0.67436(4) 0.01954(15) Uani 1 d . . .
Na Na -0.04731(13) 0.92377(11) 0.60125(10) 0.0262(3) Uani 1 d . . .
N N 0.5167(3) 0.7048(2) 0.6869(2) 0.0207(5) Uani 1 d . . .
C1A C 0.4257(3) 0.5792(3) 0.6866(3) 0.0232(6) Uani 1 d . . .
H1AA H 0.4926 0.5388 0.7236 0.028 Uiso 1 calc R . .
H1AB H 0.3619 0.5195 0.6036 0.028 Uiso 1 calc R . .
C2A C 0.3266(3) 0.5983(3) 0.7550(3) 0.0233(6) Uani 1 d . . .
H2AA H 0.2613 0.5128 0.7504 0.028 Uiso 1 calc R . .
H2AB H 0.3894 0.6523 0.8397 0.028 Uiso 1 calc R . .
N3A N 0.2351(3) 0.6639(2) 0.7007(2) 0.0200(5) Uani 1 d . . .
C4A C 0.0934(3) 0.6224(3) 0.6692(3) 0.0241(6) Uani 1 d . . .
C5A C 0.0173(3) 0.7024(3) 0.6103(3) 0.0253(6) Uani 1 d . . .
O6A O 0.1023(2) 0.79422(19) 0.59320(18) 0.0248(4) Uani 1 d . . .
O7A O -0.1190(2) 0.6731(2) 0.5844(2) 0.0378(6) Uani 1 d . . .
C8A C -0.0034(4) 0.5084(4) 0.6859(4) 0.0409(8) Uani 1 d . . .
H8AA H 0.0588 0.4664 0.7241 0.061 Uiso 1 calc R . .
H8AB H -0.0789 0.4455 0.6083 0.061 Uiso 1 calc R . .
H8AC H -0.0537 0.5387 0.7361 0.061 Uiso 1 calc R . .
C1B C 0.5572(3) 0.6903(3) 0.5832(3) 0.0239(6) Uani 1 d . . .
H1BA H 0.5896 0.6157 0.5693 0.029 Uiso 1 calc R . .
H1BB H 0.6422 0.7702 0.5989 0.029 Uiso 1 calc R . .
C2B C 0.4241(3) 0.6674(3) 0.4726(3) 0.0264(6) Uani 1 d . . .
H2BA H 0.4543 0.6636 0.4043 0.032 Uiso 1 calc R . .
H2BB H 0.3414 0.5837 0.4519 0.032 Uiso 1 calc R . .
N3B N 0.3752(3) 0.7760(2) 0.4995(2) 0.0221(5) Uani 1 d . . .
C4B C 0.3312(3) 0.8258(3) 0.4227(2) 0.0219(6) Uani 1 d . . .
C5B C 0.2955(3) 0.9454(3) 0.4691(3) 0.0226(6) Uani 1 d . . .
O6B O 0.3392(2) 0.99361(19) 0.58154(17) 0.0242(4) Uani 1 d . . .
O7B O 0.2282(2) 0.9850(2) 0.39578(19) 0.0298(5) Uani 1 d . . .
C8B C 0.3115(4) 0.7798(3) 0.2951(3) 0.0307(7) Uani 1 d . . .
H8BA H 0.3382 0.7031 0.2779 0.046 Uiso 1 calc R . .
H8BB H 0.3768 0.8497 0.2801 0.046 Uiso 1 calc R . .
H8BC H 0.2067 0.7565 0.2438 0.046 Uiso 1 calc R . .
C1C C 0.6509(3) 0.7758(3) 0.7989(3) 0.0241(6) Uani 1 d . . .
H1CA H 0.7322 0.7458 0.7925 0.029 Uiso 1 calc R . .
H1CB H 0.6271 0.7564 0.8649 0.029 Uiso 1 calc R . .
C2C C 0.7044(3) 0.9227(3) 0.8261(3) 0.0241(6) Uani 1 d . . .
H2CA H 0.7886 0.9695 0.9049 0.029 Uiso 1 calc R . .
H2CB H 0.7399 0.9442 0.7654 0.029 Uiso 1 calc R . .
N3C N 0.5782(3) 0.9620(2) 0.8252(2) 0.0211(5) Uani 1 d . . .
C4C C 0.5955(3) 1.0674(3) 0.9023(2) 0.0214(6) Uani 1 d . . .
C5C C 0.4505(3) 1.0908(3) 0.8910(2) 0.0242(6) Uani 1 d . . .
O6C O 0.3305(2) 0.9975(2) 0.81589(18) 0.0268(5) Uani 1 d . . .
O7C O 0.4602(3) 1.1958(2) 0.9553(2) 0.0412(6) Uani 1 d . . .
C8C C 0.7390(4) 1.1669(3) 0.9997(3) 0.0324(7) Uani 1 d . . .
H8CA H 0.8221 1.1399 0.9966 0.049 Uiso 1 calc R . .
H8CB H 0.7318 1.1745 1.0767 0.049 Uiso 1 calc R . .
H8CC H 0.7569 1.2516 0.9896 0.049 Uiso 1 calc R . .
C1M C 0.2128(5) 1.2396(3) 0.6830(3) 0.0445(9) Uani 1 d D . .
H1MA H 0.2884 1.2877 0.6589 0.067 Uiso 1 calc R . .
H1MB H 0.2611 1.2455 0.7651 0.067 Uiso 1 calc R . .
H1MC H 0.1362 1.2775 0.6779 0.067 Uiso 1 calc R . .
O1M O 0.1447(2) 1.1069(2) 0.60678(19) 0.0276(5) Uani 1 d D . .
H1MO H 0.211(3) 1.077(3) 0.609(4) 0.058(13) Uiso 1 d D . .
C2M C 0.0756(4) 1.1190(4) 0.8835(3) 0.0367(7) Uani 1 d D . .
H2MA H 0.1213 1.1317 0.9678 0.055 Uiso 1 calc R . .
H2MB H -0.0233 1.1245 0.8658 0.055 Uiso 1 calc R . .
H2MC H 0.1398 1.1870 0.8659 0.055 Uiso 1 calc R . .
O2M O 0.0597(3) 0.9946(2) 0.8129(2) 0.0352(5) Uani 1 d D . .
H2MO H 0.144(3) 0.994(3) 0.820(4) 0.060(14) Uiso 1 d D . .
C3M C 0.165(3) 0.440(3) 0.081(2) 0.132(9) Uiso 0.33 d PD A 1
O3M O 0.0611(19) 0.4664(17) 0.0028(15) 0.118(5) Uiso 0.33 d PD . 1
C4M C 0.322(2) 0.480(2) 0.0359(19) 0.092(5) Uiso 0.33 d PD B 2
O4M O 0.4435(19) 0.4621(18) 0.0041(17) 0.127(6) Uiso 0.33 d PD . 2
C5M C 0.282(3) 0.549(4) 0.009(3) 0.160(12) Uiso 0.33 d PD C 3
O5M O 0.426(2) 0.5769(19) 0.1034(17) 0.129(6) Uiso 0.33 d PD C 3
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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
O6A Mn O6C 81.58(9) . . y
O6A Mn O6B 79.48(8) . . y
O6C Mn O6B 82.66(8) . . y
O6A Mn N3A 71.39(9) . . y
O6C Mn N3A 100.34(9) . . y
O6B Mn N3A 149.82(8) . . y
O6A Mn N3C 152.35(8) . . y
O6C Mn N3C 71.03(9) . . y
O6B Mn N3C 100.18(9) . . y
N3A Mn N3C 109.24(9) . . y
O6A Mn N3B 95.66(9) . . y
O6C Mn N3B 153.09(8) . . y
O6B Mn N3B 70.55(8) . . y
N3A Mn N3B 104.11(9) . . y
N3C Mn N3B 110.43(9) . . y
O7B Na O2M 91.88(9) 2_576 . y
O7B Na O1M 98.94(9) 2_576 . y
O2M Na O1M 90.38(10) . . y
O7B Na O6A 169.47(9) 2_576 . y
O2M Na O6A 89.09(9) . . y
O1M Na O6A 91.53(9) . . y
O7B Na O1M 82.89(8) 2_576 2_576 y
O2M Na O1M 169.75(9) . 2_576 y
O1M Na O1M 81.77(10) . 2_576 y
O6A Na O1M 97.66(9) . 2_576 y
O7B Na O7A 117.89(9) 2_576 . y
O2M Na O7A 90.72(10) . . y
O1M Na O7A 143.09(9) . . y
O6A Na O7A 51.60(7) . . y
O1M Na O7A 99.52(10) 2_576 . y
O7B Na C5A 143.05(10) 2_576 . ?
O2M Na C5A 84.37(10) . . ?
O1M Na C5A 117.78(9) . . ?
O1M Na C5A 105.10(10) 2_576 . ?
O7B Na Na 91.16(7) 2_576 2_576 ?
O2M Na Na 131.11(9) . 2_576 ?
O6A Na Na 96.10(7) . 2_576 ?
O7A Na Na 129.54(8) . 2_576 ?
C5A Na Na 118.69(8) . 2_576 ?
C1A N C1B 112.5(2) . . ?
C1A N C1C 111.0(2) . . ?
C1B N C1C 111.3(2) . . ?
N C1A C2A 110.7(2) . . ?
N3A C2A C1A 107.5(2) . . ?
C4A N3A C2A 122.7(2) . . ?
C4A N3A Mn 118.42(19) . . ?
C2A N3A Mn 118.84(18) . . ?
N3A C4A C8A 127.3(3) . . ?
N3A C4A C5A 114.8(3) . . ?
C8A C4A C5A 117.9(3) . . ?
O7A C5A O6A 125.8(3) . . ?
O7A C5A C4A 118.5(3) . . ?
O6A C5A C4A 115.8(2) . . ?
O7A C5A Na 71.77(18) . . ?
O6A C5A Na 58.51(15) . . ?
C4A C5A Na 155.6(2) . . ?
C5A O6A Mn 118.84(18) . . ?
C5A O6A Na 94.77(17) . . ?
Mn O6A Na 131.24(10) . . ?
C5A O7A Na 82.26(19) . . ?
N C1B C2B 110.8(2) . . ?
N3B C2B C1B 107.5(2) . . ?
C4B N3B C2B 121.9(2) . . ?
C4B N3B Mn 116.72(19) . . ?
C2B N3B Mn 121.08(18) . . ?
N3B C4B C8B 126.9(3) . . ?
N3B C4B C5B 114.7(2) . . ?
C8B C4B C5B 118.3(2) . . ?
O7B C5B O6B 126.6(3) . . ?
O7B C5B C4B 118.1(3) . . ?
O6B C5B C4B 115.3(2) . . ?
C5B O6B Mn 114.70(18) . . ?
C5B O7B Na 129.52(19) . 2_576 ?
N C1C C2C 111.0(2) . . ?
N3C C2C C1C 108.0(2) . . ?
C4C N3C C2C 121.6(2) . . ?
C4C N3C Mn 117.6(2) . . ?
C2C N3C Mn 120.48(18) . . ?
N3C C4C C8C 127.3(3) . . ?
N3C C4C C5C 114.7(3) . . ?
C8C C4C C5C 118.0(2) . . ?
O7C C5C O6C 126.2(3) . . ?
O7C C5C C4C 118.2(3) . . ?
O6C C5C C4C 115.6(2) . . ?
C5C O6C Mn 117.21(18) . . ?
C1M O1M Na 131.9(2) . . ?
C1M O1M Na 113.8(2) . 2_576 ?
Na O1M Na 98.23(10) . 2_576 ?
C2M O2M Na 120.6(2) . . ?
C3M O3M O3M 141(2) . 2_565 ?
O4M O4M C4M 134(2) 2_665 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn O6A 2.234(2) . y
Mn O6C 2.244(2) . y
Mn O6B 2.258(2) . y
Mn N3A 2.260(2) . y
Mn N3C 2.263(3) . y
Mn N3B 2.274(2) . y
Na O7B 2.348(2) 2_576 y
Na O2M 2.385(3) . y
Na O1M 2.390(3) . y
Na O6A 2.398(2) . y
Na O1M 2.408(3) 2_576 y
Na O7A 2.686(3) . y
Na C5A 2.803(3) . y
Na Na 3.628(3) 2_576 y
N C1A 1.468(4) . ?
N C1B 1.469(4) . ?
N C1C 1.476(4) . ?
C1A C2A 1.529(4) . ?
C2A N3A 1.465(3) . ?
N3A C4A 1.272(4) . ?
C4A C8A 1.496(4) . ?
C4A C5A 1.538(4) . ?
C5A O7A 1.239(4) . ?
C5A O6A 1.265(4) . ?
C1B C2B 1.526(4) . ?
C2B N3B 1.462(4) . ?
N3B C4B 1.270(4) . ?
C4B C8B 1.498(4) . ?
C4B C5B 1.532(4) . ?
C5B O7B 1.235(4) . ?
C5B O6B 1.272(4) . ?
O7B Na 2.348(2) 2_576 ?
C1C C2C 1.525(4) . ?
C2C N3C 1.462(4) . ?
N3C C4C 1.278(4) . ?
C4C C8C 1.496(4) . ?
C4C C5C 1.533(4) . ?
C5C O7C 1.232(4) . ?
C5C O6C 1.266(4) . ?
C1M O1M 1.416(4) . ?
O1M Na 2.408(3) 2_576 ?
C2M O2M 1.417(4) . ?
C3M O3M 1.37(2) . ?
O3M O3M 1.62(3) 2_565 ?
C4M O4M 1.45(2) . ?
O4M O4M 1.27(3) 2_665 ?
C5M O5M 1.47(2) . ?
