#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:50:50 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 229971 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/61/7046187.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_7046187
loop_
_publ_author_name
'Wei, Xiao-Qin'
'Pi, Qian'
'Shen, Fu-Xing'
'Shao, Dong'
'Wei, Hai-Yan'
'Wang, Xin-Yi'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of three new
 MnII-[MoIII(CN)₇]⁴⁻ molecular
 magnets.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11873
_journal_page_last               11881
_journal_paper_doi               10.1039/c8dt01433g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C17 H12 Mn2 Mo N11 O'
_chemical_formula_weight         592.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-28 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.2990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2785(11)
_cell_length_b                   7.2502(3)
_cell_length_c                   12.4353(6)
_cell_measurement_reflns_used    5194
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.94
_cell_volume                     2130.21(17)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9229
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.672
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0217P)²+3.7294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2229
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01433g2.cif
_cod_data_source_block           '_MnMoPyim'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046186--7046188.cif.
;
_cod_database_code               7046187
_shelx_shelxl_version_number     2014/7
_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   0.635
_shelx_estimated_absorpt_t_max   0.695
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.39309(2) 0.0000 0.21013(2) 0.01372(8) Uani 1 2 d S TU P
Mn1 Mn 0.26911(2) 0.0000 -0.21712(4) 0.01898(11) Uani 1 2 d S T P
Mn2 Mn 0.5000 0.5000 0.0000 0.02253(16) Uani 1 4 d S TU P
Mn3 Mn 0.5000 0.5000 0.5000 0.02234(16) Uani 1 4 d S T P
C1 C 0.34732(13) 0.0000 0.0373(3) 0.0225(7) Uani 1 2 d S T P
N1 N 0.32069(12) 0.0000 -0.0516(2) 0.0308(7) Uani 1 2 d S T P
N7 N 0.34541(12) 0.0000 -0.2796(2) 0.0342(7) Uani 1 2 d S T P
C3 C 0.42459(9) 0.1777(3) 0.34648(18) 0.0234(5) Uani 1 1 d . . .
N3 N 0.44209(9) 0.2798(3) 0.41756(16) 0.0322(5) Uani 1 1 d . . .
C2 C 0.44378(9) 0.1947(3) 0.14270(19) 0.0245(5) Uani 1 1 d . U .
O1 O 0.53171(11) 0.5000 0.3411(2) 0.0422(7) Uani 1 2 d DS T P
H1 H 0.5246 0.5878 0.2978 0.051 Uiso 1 1 d DR U .
N6 N 0.23944(11) 0.0000 -0.4056(2) 0.0279(6) Uani 1 2 d S T P
N2 N 0.47067(9) 0.2929(3) 0.10297(18) 0.0352(5) Uani 1 1 d . U .
C11 C 0.28098(14) 0.0000 -0.4608(3) 0.0283(7) Uani 1 2 d S T P
N8 N 0.38763(14) 0.0000 -0.4173(3) 0.0543(10) Uani 1 2 d S T P
H8 H 0.3926 0.0000 -0.4835 0.065 Uiso 1 2 calc R U P
C7 C 0.18627(16) 0.0000 -0.4647(3) 0.0411(10) Uani 1 2 d S T P
H7 H 0.1569 0.0000 -0.4282 0.049 Uiso 1 2 calc R U P
C12 C 0.33756(14) 0.0000 -0.3886(3) 0.0302(8) Uani 1 2 d S T P
C5 C 0.63307(19) 0.5000 0.0770(3) 0.0457(10) Uani 1 2 d S TU P
N5 N 0.59236(15) 0.5000 0.1126(3) 0.0590(10) Uani 1 2 d S TU P
C13 C 0.42965(16) 0.0000 -0.3211(4) 0.0620(14) Uani 1 2 d S T P
H13 H 0.4685 0.0000 -0.3154 0.074 Uiso 1 2 calc R U P
C14 C 0.40318(16) 0.0000 -0.2378(4) 0.0523(12) Uani 1 2 d S T P
H14 H 0.4210 0.0000 -0.1631 0.063 Uiso 1 2 calc R U P
C6 C 0.68151(18) 0.5000 0.0299(4) 0.0463(10) Uani 1 2 d S TU P
H6A H 0.6711 0.4524 -0.0441 0.069 Uiso 0.5 1 calc R U P
H6B H 0.7105 0.4239 0.0737 0.069 Uiso 0.5 1 calc R U P
H6C H 0.6954 0.6237 0.0284 0.069 Uiso 0.5 1 calc R U P
C10 C 0.27041(18) 0.0000 -0.5737(3) 0.0450(10) Uani 1 2 d S T P
H10 H 0.3000 0.0000 -0.6098 0.054 Uiso 1 2 calc R U P
C8 C 0.17355(18) 0.0000 -0.5782(4) 0.0518(12) Uani 1 2 d S T P
H8A H 0.1360 0.0000 -0.6178 0.062 Uiso 1 2 calc R U P
C9 C 0.2159(2) 0.0000 -0.6319(3) 0.0557(13) Uani 1 2 d S T P
H9 H 0.2077 0.0000 -0.7087 0.067 Uiso 1 2 calc R U P
C4 C 0.32454(9) 0.1864(3) 0.21162(17) 0.0227(5) Uani 1 1 d . U .
N4 N 0.28555(8) 0.2794(3) 0.20744(17) 0.0309(5) 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'
Mo Mo -1.6832 0.6857 '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
C3 Mo1 C3 74.58(12) 6 .
C3 Mo1 C4 75.47(8) 6 6
C3 Mo1 C4 120.77(9) . 6
C3 Mo1 C4 120.78(9) 6 .
C3 Mo1 C4 75.47(8) . .
C4 Mo1 C4 78.00(12) 6 .
C3 Mo1 C2 77.38(8) 6 6
C3 Mo1 C2 124.87(9) . 6
C4 Mo1 C2 95.96(9) 6 6
C4 Mo1 C2 157.62(8) . 6
C3 Mo1 C2 124.87(8) 6 .
C3 Mo1 C2 77.38(8) . .
C4 Mo1 C2 157.62(8) 6 .
C4 Mo1 C2 95.97(9) . .
C2 Mo1 C2 81.40(12) 6 .
C3 Mo1 C1 142.56(6) 6 .
C3 Mo1 C1 142.56(6) . .
C4 Mo1 C1 77.77(8) 6 .
C4 Mo1 C1 77.77(8) . .
C2 Mo1 C1 79.89(8) 6 .
C2 Mo1 C1 79.89(8) . .
N4 Mn1 N4 99.27(12) 4_545 7
N4 Mn1 N1 100.48(8) 4_545 .
N4 Mn1 N1 100.48(8) 7 .
N4 Mn1 N7 128.62(6) 4_545 .
N4 Mn1 N7 128.62(6) 7 .
N1 Mn1 N7 89.17(11) . .
N4 Mn1 N6 90.26(7) 4_545 .
N4 Mn1 N6 90.26(7) 7 .
N1 Mn1 N6 163.29(11) . .
N7 Mn1 N6 74.12(10) . .
N2 Mn2 N2 86.29(12) . 6_565
N2 Mn2 N2 93.71(12) . 2_655
N2 Mn2 N2 180.00(11) 6_565 2_655
N2 Mn2 N2 180.00(10) . 5_665
N2 Mn2 N2 93.71(12) 6_565 5_665
N2 Mn2 N2 86.29(12) 2_655 5_665
N2 Mn2 N5 92.60(9) . .
N2 Mn2 N5 92.60(9) 6_565 .
N2 Mn2 N5 87.40(9) 2_655 .
N2 Mn2 N5 87.40(9) 5_665 .
N2 Mn2 N5 87.40(9) . 5_665
N2 Mn2 N5 87.40(9) 6_565 5_665
N2 Mn2 N5 92.60(9) 2_655 5_665
N2 Mn2 N5 92.60(9) 5_665 5_665
N5 Mn2 N5 180.0 . 5_665
N3 Mn3 N3 180.0 . 5_666
N3 Mn3 N3 92.14(11) . 6_565
N3 Mn3 N3 87.86(11) 5_666 6_565
N3 Mn3 N3 87.86(11) . 2_656
N3 Mn3 N3 92.14(11) 5_666 2_656
N3 Mn3 N3 180.00(10) 6_565 2_656
N3 Mn3 O1 95.52(7) . 5_666
N3 Mn3 O1 84.48(7) 5_666 5_666
N3 Mn3 O1 95.52(7) 6_565 5_666
N3 Mn3 O1 84.48(7) 2_656 5_666
N3 Mn3 O1 84.48(7) . .
N3 Mn3 O1 95.52(7) 5_666 .
N3 Mn3 O1 84.48(7) 6_565 .
N3 Mn3 O1 95.52(7) 2_656 .
O1 Mn3 O1 180.0 5_666 .
N1 C1 Mo1 176.4(3) . .
C1 N1 Mn1 178.8(3) . .
C12 N7 C14 106.3(3) . .
C12 N7 Mn1 115.7(2) . .
C14 N7 Mn1 138.1(3) . .
N3 C3 Mo1 177.2(2) . .
C3 N3 Mn3 153.8(2) . .
N2 C2 Mo1 176.9(2) . .
Mn3 O1 H1 120.3 . .
C7 N6 C11 117.7(3) . .
C7 N6 Mn1 127.1(3) . .
C11 N6 Mn1 115.3(2) . .
C2 N2 Mn2 164.8(2) . .
N6 C11 C10 122.6(3) . .
N6 C11 C12 113.4(3) . .
C10 C11 C12 124.0(3) . .
C12 N8 C13 107.6(3) . .
C12 N8 H8 126.2 . .
C13 N8 H8 126.2 . .
N6 C7 C8 121.9(4) . .
N6 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
N7 C12 N8 110.2(3) . .
N7 C12 C11 121.6(3) . .
N8 C12 C11 128.2(3) . .
N5 C5 C6 178.0(5) . .
C5 N5 Mn2 123.1(3) . .
C14 C13 N8 106.2(3) . .
C14 C13 H13 126.9 . .
N8 C13 H13 126.9 . .
C13 C14 N7 109.6(4) . .
C13 C14 H14 125.2 . .
N7 C14 H14 125.2 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C9 C10 C11 118.6(4) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C9 C8 C7 119.4(4) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C8 C9 C10 119.9(4) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N4 C4 Mo1 175.6(2) . .
C4 N4 Mn1 165.0(2) . 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C3 2.127(2) 6
Mo1 C3 2.127(2) .
Mo1 C4 2.147(2) 6
Mo1 C4 2.147(2) .
Mo1 C2 2.164(2) 6
Mo1 C2 2.164(2) .
Mo1 C1 2.180(3) .
Mn1 N4 2.099(2) 4_545
Mn1 N4 2.099(2) 7
Mn1 N1 2.149(3) .
Mn1 N7 2.168(3) .
Mn1 N6 2.288(3) .
Mn2 N2 2.196(2) .
Mn2 N2 2.196(2) 6_565
Mn2 N2 2.196(2) 2_655
Mn2 N2 2.196(2) 5_665
Mn2 N5 2.355(4) .
Mn2 N5 2.355(4) 5_665
Mn3 N3 2.216(2) .
Mn3 N3 2.216(2) 5_666
Mn3 N3 2.216(2) 6_565
Mn3 N3 2.216(2) 2_656
Mn3 O1 2.279(3) 5_666
Mn3 O1 2.279(3) .
C1 N1 1.146(4) .
N7 C12 1.324(4) .
N7 C14 1.379(5) .
C3 N3 1.156(3) .
C2 N2 1.151(3) .
O1 H1 0.8260 .
N6 C7 1.331(4) .
N6 C11 1.344(4) .
C11 C10 1.369(5) .
C11 C12 1.458(5) .
N8 C12 1.343(5) .
N8 C13 1.382(6) .
N8 H8 0.8600 .
C7 C8 1.374(6) .
C7 H7 0.9300 .
C5 N5 1.172(6) .
C5 C6 1.430(6) .
C13 C14 1.339(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C10 C9 1.354(6) .
C10 H10 0.9300 .
C8 C9 1.349(6) .
C8 H8A 0.9300 .
C9 H9 0.9300 .
C4 N4 1.154(3) .
N4 Mn1 2.099(2) 7
