#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:50:50 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/61/7046188.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_7046188
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                 104.200(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.442(6)
_cell_length_b                   7.2801(16)
_cell_length_c                   12.456(3)
_cell_measurement_reflns_used    2403
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.69
_cell_volume                     2148.7(9)
_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 0.995
_diffrn_measured_fraction_theta_max 0.993
_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  0.0321
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7334
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0351
_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)+(0.0406P)²+8.2808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2264
_reflns_number_total             2678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01433g2.cif
_cod_data_source_block           MnMo1-Pypz
_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_original_cell_volume        2148.8(8)
_cod_database_code               7046188
_shelx_shelxl_version_number     'Sheldrick, 2014'
_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   0.708
_shelx_estimated_absorpt_t_max   0.742
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 0.39410(2) 0.0000 0.20712(3) 0.01148(11) Uani 1 2 d S T P
Mn1 Mn 0.26520(3) 0.0000 -0.21990(5) 0.01515(17) Uani 1 2 d S T P
Mn2 Mn 0.5000 0.5000 0.0000 0.0160(2) Uani 1 4 d S TU P
Mn3 Mn 0.5000 0.5000 0.5000 0.0163(2) Uani 1 4 d S T P
N7 N 0.2381(2) 0.0000 -0.4068(3) 0.0276(10) Uani 1 2 d S T P
C3 C 0.42636(14) 0.1783(4) 0.3432(3) 0.0174(6) Uani 1 1 d . U .
C2 C 0.44318(14) 0.1950(5) 0.1391(3) 0.0192(6) Uani 1 1 d . U .
N6 N 0.3417(2) 0.0000 -0.2803(4) 0.0331(11) Uani 1 2 d S T P
C4 C 0.32612(14) 0.1846(5) 0.2107(3) 0.0179(6) Uani 1 1 d . U .
N1 N 0.31907(17) 0.0000 -0.0553(3) 0.0209(9) Uani 1 2 d S T P
C10 C 0.2784(3) 0.0000 -0.4595(5) 0.0366(9) Uani 1 2 d S TU P
C14 C 0.1855(3) 0.0000 -0.4701(5) 0.0404(11) Uani 1 2 d S TU P
H14 H 0.1552 0.0000 -0.4373 0.048 Uiso 1 2 calc R U P
N8 N 0.3354(2) 0.0000 -0.3913(4) 0.0344(11) Uani 1 2 d S T P
C8 C 0.4296(3) 0.0000 -0.3128(5) 0.0416(12) Uani 1 2 d S TU P
H8 H 0.4687 0.0000 -0.3005 0.050 Uiso 1 2 calc R U P
C13 C 0.1758(3) 0.0000 -0.5833(5) 0.0445(12) Uani 1 2 d S TU P
H13 H 0.1389 0.0000 -0.6269 0.053 Uiso 1 2 calc R U P
C9 C 0.3877(3) 0.0000 -0.4171(6) 0.0452(11) Uani 1 2 d S TU P
H9 H 0.3944 0.0000 -0.4875 0.054 Uiso 1 2 calc R U P
C7 C 0.3973(3) 0.0000 -0.2346(5) 0.0401(12) Uani 1 2 d S TU P
H7 H 0.4128 0.0000 -0.1585 0.048 Uiso 1 2 calc R U P
C11 C 0.2718(3) 0.0000 -0.5729(5) 0.0470(11) Uani 1 2 d S TU P
H11 H 0.3021 0.0000 -0.6057 0.056 Uiso 1 2 calc R U P
C12 C 0.2186(3) 0.0000 -0.6304(6) 0.0506(12) Uani 1 2 d S TU P
H12 H 0.2111 0.0000 -0.7073 0.061 Uiso 1 2 calc R U P
N2 N 0.47035(13) 0.2931(4) 0.1008(2) 0.0258(7) Uani 1 1 d . U .
N3 N 0.44383(13) 0.2826(4) 0.4129(2) 0.0246(7) Uani 1 1 d . . .
O1 O 0.53467(18) 0.5000 0.3442(3) 0.0312(9) Uani 1 2 d DS T P
C1 C 0.3463(2) 0.0000 0.0345(4) 0.0183(9) Uani 1 2 d S TU P
C5 C 0.6338(2) 0.5000 0.0780(5) 0.0321(12) Uani 1 2 d S TU P
N5 N 0.5931(2) 0.5000 0.1121(4) 0.0394(12) Uani 1 2 d S TU P
C6 C 0.6811(2) 0.5000 0.0312(5) 0.0308(12) Uani 1 2 d S TU P
H6A H 0.7108 0.5726 0.0764 0.046 Uiso 0.5 1 calc R U P
H6B H 0.6705 0.5511 -0.0420 0.046 Uiso 0.5 1 calc R U P
H6C H 0.6941 0.3763 0.0275 0.046 Uiso 0.5 1 calc R U P
N4 N 0.28783(12) 0.2783(4) 0.2092(2) 0.0235(6) Uani 1 1 d . . .
H1 H 0.528(3) 0.600(5) 0.311(5) 0.11(3) Uiso 1 1 d 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 75.20(17) 6 .
C3 Mo1 C4 120.20(12) 6 .
C3 Mo1 C4 74.86(12) . .
C3 Mo1 C4 74.86(12) 6 6
C3 Mo1 C4 120.20(12) . 6
C4 Mo1 C4 77.54(18) . 6
C3 Mo1 C2 77.22(12) 6 6
C3 Mo1 C2 125.47(13) . 6
C4 Mo1 C2 157.91(12) . 6
C4 Mo1 C2 95.97(13) 6 6
C3 Mo1 C2 125.47(13) 6 .
C3 Mo1 C2 77.22(12) . .
C4 Mo1 C2 95.97(13) . .
C4 Mo1 C2 157.91(12) 6 .
C2 Mo1 C2 82.11(17) 6 .
C3 Mo1 C1 142.19(9) 6 .
C3 Mo1 C1 142.19(9) . .
C4 Mo1 C1 77.91(13) . .
C4 Mo1 C1 77.91(13) 6 .
C2 Mo1 C1 80.09(13) 6 .
C2 Mo1 C1 80.09(13) . .
N4 Mn1 N4 100.81(17) 4_545 7
N4 Mn1 N1 100.54(11) 4_545 .
N4 Mn1 N1 100.54(11) 7 .
N4 Mn1 N6 128.21(9) 4_545 .
N4 Mn1 N6 128.21(9) 7 .
N1 Mn1 N6 87.28(17) . .
N4 Mn1 N7 92.07(11) 4_545 .
N4 Mn1 N7 92.07(11) 7 .
N1 Mn1 N7 160.07(17) . .
N6 Mn1 N7 72.79(18) . .
N2 Mn2 N2 180.00(16) 6_565 2_655
N2 Mn2 N2 93.33(16) 6_565 5_665
N2 Mn2 N2 86.67(16) 2_655 5_665
N2 Mn2 N2 86.67(16) 6_565 .
N2 Mn2 N2 93.33(16) 2_655 .
N2 Mn2 N2 180.0 5_665 .
N2 Mn2 N5 86.15(13) 6_565 5_665
N2 Mn2 N5 93.85(13) 2_655 5_665
N2 Mn2 N5 93.85(13) 5_665 5_665
N2 Mn2 N5 86.15(13) . 5_665
N2 Mn2 N5 93.85(13) 6_565 .
N2 Mn2 N5 86.15(13) 2_655 .
N2 Mn2 N5 86.15(13) 5_665 .
N2 Mn2 N5 93.85(13) . .
N5 Mn2 N5 180.0 5_665 .
N3 Mn3 N3 87.93(15) 5_666 6_565
N3 Mn3 N3 92.07(15) 5_666 2_656
N3 Mn3 N3 180.00(14) 6_565 2_656
N3 Mn3 N3 180.0 5_666 .
N3 Mn3 N3 92.07(16) 6_565 .
N3 Mn3 N3 87.93(16) 2_656 .
N3 Mn3 O1 84.17(11) 5_666 5_666
N3 Mn3 O1 95.83(11) 6_565 5_666
N3 Mn3 O1 84.17(11) 2_656 5_666
N3 Mn3 O1 95.83(11) . 5_666
N3 Mn3 O1 95.83(11) 5_666 .
N3 Mn3 O1 84.17(11) 6_565 .
N3 Mn3 O1 95.83(11) 2_656 .
N3 Mn3 O1 84.17(11) . .
O1 Mn3 O1 180.0 5_666 .
C10 N7 C14 116.0(5) . .
C10 N7 Mn1 116.7(4) . .
C14 N7 Mn1 127.3(4) . .
N3 C3 Mo1 176.3(3) . .
N2 C2 Mo1 177.1(3) . .
C7 N6 N8 106.5(5) . .
C7 N6 Mn1 136.1(4) . .
N8 N6 Mn1 117.4(4) . .
N4 C4 Mo1 176.7(3) . .
C1 N1 Mn1 177.6(4) . .
N7 C10 C11 126.8(6) . .
N7 C10 N8 116.2(5) . .
C11 C10 N8 117.0(6) . .
N7 C14 C13 120.5(6) . .
N7 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
N6 N8 C9 110.8(5) . .
N6 N8 C10 116.9(5) . .
C9 N8 C10 132.3(5) . .
C7 C8 C9 103.2(6) . .
C7 C8 H8 128.4 . .
C9 C8 H8 128.4 . .
C12 C13 C14 120.1(7) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
N8 C9 C8 106.3(5) . .
N8 C9 H9 126.8 . .
C8 C9 H9 126.8 . .
N6 C7 C8 113.1(6) . .
N6 C7 H7 123.4 . .
C8 C7 H7 123.4 . .
C12 C11 C10 114.0(7) . .
C12 C11 H11 123.0 . .
C10 C11 H11 123.0 . .
C13 C12 C11 122.7(7) . .
C13 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
C2 N2 Mn2 164.7(3) . .
C3 N3 Mn3 156.3(3) . .
Mn3 O1 H1 110(5) . .
N1 C1 Mo1 177.2(4) . .
N5 C5 C6 177.0(6) . .
C5 N5 Mn2 124.4(4) . .
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 . .
C4 N4 Mn1 165.0(3) . 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(3) 6
Mo1 C3 2.127(3) .
Mo1 C4 2.146(3) .
Mo1 C4 2.146(3) 6
Mo1 C2 2.161(3) 6
Mo1 C2 2.161(3) .
Mo1 C1 2.181(5) .
Mn1 N4 2.095(3) 4_545
Mn1 N4 2.095(3) 7
Mn1 N1 2.148(4) .
Mn1 N6 2.180(5) .
Mn1 N7 2.259(4) .
Mn2 N2 2.195(3) 6_565
Mn2 N2 2.195(3) 2_655
Mn2 N2 2.195(3) 5_665
Mn2 N2 2.195(3) .
Mn2 N5 2.360(5) 5_665
Mn2 N5 2.360(5) .
Mn3 N3 2.199(3) 5_666
Mn3 N3 2.199(3) 6_565
Mn3 N3 2.199(3) 2_656
Mn3 N3 2.199(3) .
Mn3 O1 2.301(4) 5_666
Mn3 O1 2.301(4) .
N7 C10 1.311(8) .
N7 C14 1.333(8) .
C3 N3 1.154(4) .
C2 N2 1.154(4) .
N6 C7 1.337(8) .
N6 N8 1.354(7) .
C4 N4 1.154(4) .
N1 C1 1.152(6) .
C10 C11 1.382(9) .
C10 N8 1.443(8) .
C14 C13 1.371(8) .
C14 H14 0.9300 .
N8 C9 1.393(8) .
C8 C7 1.398(9) .
C8 C9 1.444(9) .
C8 H8 0.9300 .
C13 C12 1.321(10) .
C13 H13 0.9300 .
C9 H9 0.9300 .
C7 H7 0.9300 .
C11 C12 1.322(10) .
C11 H11 0.9300 .
C12 H12 0.9300 .
O1 H1 0.83(2) .
C5 N5 1.173(8) .
C5 C6 1.417(8) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
N4 Mn1 2.095(3) 7
