#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:50:50 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 229971 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/61/7046186.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_7046186
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_moiety         ?a
_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                 105.546(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.605(11)
_cell_length_b                   7.246(3)
_cell_length_c                   12.402(6)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.94
_cell_volume                     2130.2(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_detector_area_resol_mean '\f and \w scans'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8312
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.275
_diffrn_reflns_theta_min         1.704
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.846
_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
_exptl_transmission_factor_max   0.726
_exptl_transmission_factor_min   0.695?
_refine_diff_density_max         2.688
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0548
_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)+(0.0683P)²+5.4499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1897
_reflns_number_total             2321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01433g2.cif
_cod_data_source_block           MnMo3-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_database_code               7046186
_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   0.706
_shelx_estimated_absorpt_t_max   0.740
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 0.10555(2) 0.0000 0.29733(5) 0.0136(2) Uani 1 2 d S T P
O1 O -0.0360(3) 0.5000 0.1507(5) 0.0357(14) Uani 1 2 d DS TU P
H1 H -0.0248 0.5744 0.2036 0.043 Uiso 1 1 d DR U .
N1 N 0.1827(3) 0.0000 0.5614(6) 0.0231(14) Uani 1 2 d S TU P
C1 C 0.1551(3) 0.0000 0.4712(6) 0.0204(14) Uani 1 2 d S TU P
Mn1 Mn 0.23997(5) 0.0000 0.72707(9) 0.0169(3) Uani 1 2 d S TU P
C4 C 0.1729(2) 0.1846(7) 0.2913(4) 0.0200(10) Uani 1 1 d . U .
Mn2 Mn 0.0000 0.5000 0.5000 0.0190(4) Uani 1 4 d S TU P
N3 N 0.0552(2) 0.2844(6) 0.0916(4) 0.0351(12) Uani 1 1 d . U .
C3 C 0.0721(2) 0.1772(7) 0.1603(4) 0.0227(11) Uani 1 1 d . U .
Mn3 Mn 0.0000 0.5000 0.0000 0.0184(4) Uani 1 4 d DS TU P
N2 N 0.0293(2) 0.2927(6) 0.3992(4) 0.0284(10) Uani 1 1 d . U .
C2 C 0.0565(2) 0.1947(7) 0.3626(4) 0.0214(10) Uani 1 1 d . U .
N5 N -0.0935(3) 0.5000 0.3873(7) 0.0384(17) Uani 1 2 d S TU P
C13 C -0.1327(4) 0.5000 0.4170(7) 0.0312(18) Uani 1 2 d S TU P
N6 N 0.1670(3) 0.0000 0.7971(7) 0.0360(18) Uani 1 2 d S T P
C14 C -0.1809(4) 0.5000 0.4649(8) 0.036(2) Uani 1 2 d S TU P
H14A H -0.1699 0.4463 0.5383 0.054 Uiso 0.5 1 calc R U P
H14B H -0.2111 0.4292 0.4179 0.054 Uiso 0.5 1 calc R U P
H14C H -0.1933 0.6245 0.4699 0.054 Uiso 0.5 1 calc R U P
N7 N 0.2737(4) 0.0000 0.9150(6) 0.043(2) Uani 1 2 d S T P
C12 C 0.1117(4) 0.0000 0.7395(8) 0.0398(17) Uani 1 2 d S TU P
H12 H 0.1016 0.0000 0.6617 0.048 Uiso 1 2 calc R U P
N8 N 0.3250(4) 0.0000 0.9846(7) 0.055(3) Uani 1 2 d S T P
H8 H 0.3553 0.0000 0.9626 0.066 Uiso 1 2 calc R U P
C11 C 0.0725(4) 0.0000 0.7928(8) 0.0375(17) Uani 1 2 d S TU P
H11 H 0.0347 0.0000 0.7528 0.045 Uiso 1 2 calc R U P
C10 C 0.0872(5) 0.0000 0.9092(9) 0.053(2) Uani 1 2 d S TU P
H10 H 0.0584 0.0000 0.9449 0.063 Uiso 1 2 calc R U P
C9 C 0.1414(5) 0.0000 0.9734(10) 0.0525(19) Uani 1 2 d S TU P
H9 H 0.1518 0.0000 1.0513 0.063 Uiso 1 2 calc R U P
C8 C 0.1789(4) 0.0000 0.9093(9) 0.0412(16) Uani 1 2 d S TU P
C7 C 0.2378(5) 0.0000 0.9745(8) 0.0469(18) Uani 1 2 d DS TU P
C6 C 0.2702(5) 0.0000 1.0946(9) 0.052(2) Uani 1 2 d DS TU P
H6 H 0.2558 0.0000 1.1568 0.062 Uiso 1 2 calc R U P
C5 C 0.3252(4) 0.0000 1.0935(8) 0.0419(19) Uani 1 2 d S TU P
H5 H 0.3565 0.0000 1.1552 0.050 Uiso 1 2 calc R U P
N4 N 0.2102(2) 0.2757(6) 0.2899(4) 0.0277(11) 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 74.9(3) . 6
C3 Mo1 C4 74.4(2) . .
C3 Mo1 C4 119.2(2) 6 .
C3 Mo1 C4 119.2(2) . 6
C3 Mo1 C4 74.4(2) 6 6
C4 Mo1 C4 77.1(3) . 6
C3 Mo1 C2 76.5(2) . .
C3 Mo1 C2 124.4(2) 6 .
C4 Mo1 C2 96.91(19) . .
C4 Mo1 C2 159.7(2) 6 .
C3 Mo1 C2 124.4(2) . 6
C3 Mo1 C2 76.5(2) 6 6
C4 Mo1 C2 159.7(2) . 6
C4 Mo1 C2 96.91(19) 6 6
C2 Mo1 C2 82.0(3) . 6
C3 Mo1 C1 142.34(14) . .
C3 Mo1 C1 142.34(14) 6 .
C4 Mo1 C1 78.6(2) . .
C4 Mo1 C1 78.6(2) 6 .
C2 Mo1 C1 81.3(2) . .
C2 Mo1 C1 81.3(2) 6 .
Mn3 O1 H1 121.7 . .
C1 N1 Mn1 175.9(6) . .
N1 C1 Mo1 177.7(7) . .
N4 Mn1 N4 102.7(3) 7_556 4_546
N4 Mn1 N1 98.96(17) 7_556 .
N4 Mn1 N1 98.96(17) 4_546 .
N4 Mn1 N6 127.40(14) 7_556 .
N4 Mn1 N6 127.40(14) 4_546 .
N1 Mn1 N6 89.0(3) . .
N4 Mn1 N7 92.4(2) 7_556 .
N4 Mn1 N7 92.4(2) 4_546 .
N1 Mn1 N7 161.8(3) . .
N6 Mn1 N7 72.8(3) . .
N4 C4 Mo1 176.8(4) . .
N2 Mn2 N2 93.7(2) 5_566 6_565
N2 Mn2 N2 86.3(2) 5_566 2_556
N2 Mn2 N2 180.0(2) 6_565 2_556
N2 Mn2 N2 180.0 5_566 .
N2 Mn2 N2 86.3(2) 6_565 .
N2 Mn2 N2 93.7(2) 2_556 .
N2 Mn2 N5 85.45(19) 5_566 .
N2 Mn2 N5 94.55(19) 6_565 .
N2 Mn2 N5 85.45(19) 2_556 .
N2 Mn2 N5 94.55(19) . .
N2 Mn2 N5 94.55(19) 5_566 5_566
N2 Mn2 N5 85.45(19) 6_565 5_566
N2 Mn2 N5 94.55(19) 2_556 5_566
N2 Mn2 N5 85.45(19) . 5_566
N5 Mn2 N5 180.0 . 5_566
C3 N3 Mn3 157.7(5) . .
N3 C3 Mo1 174.7(5) . .
N3 Mn3 N3 180.0(3) 6_565 2
N3 Mn3 N3 88.4(3) 6_565 5_565
N3 Mn3 N3 91.6(3) 2 5_565
N3 Mn3 N3 91.6(3) 6_565 .
N3 Mn3 N3 88.4(3) 2 .
N3 Mn3 N3 180.0 5_565 .
N3 Mn3 O1 95.89(18) 6_565 5_565
N3 Mn3 O1 84.11(18) 2 5_565
N3 Mn3 O1 84.11(18) 5_565 5_565
N3 Mn3 O1 95.89(18) . 5_565
N3 Mn3 O1 84.11(18) 6_565 .
N3 Mn3 O1 95.89(18) 2 .
N3 Mn3 O1 95.89(18) 5_565 .
N3 Mn3 O1 84.11(18) . .
O1 Mn3 O1 180.0 5_565 .
C2 N2 Mn2 164.1(5) . .
N2 C2 Mo1 177.1(5) . .
C13 N5 Mn2 126.6(7) . .
N5 C13 C14 175.4(10) . .
C8 N6 C12 117.1(7) . .
C8 N6 Mn1 115.7(6) . .
C12 N6 Mn1 127.1(6) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 N7 N8 107.8(8) . .
C7 N7 Mn1 118.1(7) . .
N8 N7 Mn1 134.1(6) . .
C11 C12 N6 120.3(9) . .
C11 C12 H12 119.8 . .
N6 C12 H12 119.8 . .
N7 N8 C5 113.4(8) . .
N7 N8 H8 123.3 . .
C5 N8 H8 123.3 . .
C12 C11 C10 120.3(10) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C9 C10 C11 123.3(11) . .
C9 C10 H10 118.4 . .
C11 C10 H10 118.4 . .
C10 C9 C8 111.6(11) . .
C10 C9 H9 124.2 . .
C8 C9 H9 124.2 . .
N6 C8 C9 127.4(11) . .
N6 C8 C7 119.0(8) . .
C9 C8 C7 113.6(10) . .
N7 C7 C8 114.3(9) . .
N7 C7 C6 107.8(10) . .
C8 C7 C6 137.9(10) . .
C5 C6 C7 105.0(10) . .
C5 C6 H6 127.5 . .
C7 C6 H6 127.5 . .
N8 C5 C6 106.0(10) . .
N8 C5 H5 127.0 . .
C6 C5 H5 127.0 . .
C4 N4 Mn1 163.2(4) . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C3 2.113(5) .
Mo1 C3 2.113(5) 6
Mo1 C4 2.147(5) .
Mo1 C4 2.147(5) 6
Mo1 C2 2.150(5) .
Mo1 C2 2.150(5) 6
Mo1 C1 2.174(8) .
O1 Mn3 2.274(6) .
O1 H1 0.8362 .
N1 C1 1.143(10) .
N1 Mn1 2.158(7) .
Mn1 N4 2.080(5) 7_556
Mn1 N4 2.080(5) 4_546
Mn1 N6 2.195(7) .
Mn1 N7 2.255(8) .
C4 N4 1.134(7) .
Mn2 N2 2.196(4) 5_566
Mn2 N2 2.196(4) 6_565
Mn2 N2 2.196(4) 2_556
Mn2 N2 2.196(4) .
Mn2 N5 2.350(8) .
Mn2 N5 2.350(8) 5_566
N3 C3 1.145(7) .
N3 Mn3 2.180(5) .
Mn3 N3 2.180(5) 6_565
Mn3 N3 2.180(5) 2
Mn3 N3 2.180(5) 5_565
Mn3 O1 2.273(6) 5_565
N2 C2 1.151(7) .
N5 C13 1.121(12) .
C13 C14 1.462(12) .
N6 C8 1.343(13) .
N6 C12 1.356(13) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
N7 C7 1.294(13) .
N7 N8 1.326(12) .
C12 C11 1.306(13) .
C12 H12 0.9300 .
N8 C5 1.350(12) .
N8 H8 0.8600 .
C11 C10 1.391(14) .
C11 H11 0.9300 .
C10 C9 1.359(16) .
C10 H10 0.9300 .
C9 C8 1.371(14) .
C9 H9 0.9300 .
C8 C7 1.457(15) .
C7 C6 1.489(13) .
C6 C5 1.356(15) .
C6 H6 0.9300 .
C5 H5 0.9300 .
N4 Mn1 2.081(5) 7_556
