#------------------------------------------------------------------------------
#$Date: 2017-08-08 04:17:15 +0300 (Tue, 08 Aug 2017) $
#$Revision: 199622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/05/7120517.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_7120517
loop_
_publ_author_name
'Handzlik, Gabriela'
'Kozieł, Marcin'
'Olejniczak, Anna'
'Sieklucka, Barbara'
'Pinkowicz, Dawid'
_publ_section_title
;
 Cyanide vs azide "magnetic arm wrestling": MnII-NbIV and MnII-MoIV
 magnetic coordination polymers with mixed bridging
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05319C
_journal_year                    2017
_chemical_formula_sum            'C8 H12 Mn2 Mo N12 O5'
_chemical_formula_weight         562.12
_chemical_name_systematic        Mn2MoN3
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-09 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9694(3)
_cell_length_b                   11.9694(3)
_cell_length_c                   13.1021(4)
_cell_measurement_reflns_used    3958
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      3.40
_cell_volume                     1877.09(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker PHOTON50 CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7342
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.252
_diffrn_reflns_theta_min         3.404
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1220
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0208
_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)+(0.0206P)²+3.9044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1085
_reflns_number_total             1220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc05319c2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1877.09(11)
_cod_database_code               7120517
_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   0.750
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'-y, x, -z'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, 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
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.5000 0.5000 0.74944(2) 0.00500(10) Uani 1 4 d S T P
Mn1 Mn 0.18837(3) 0.30822(3) 0.5000 0.00723(11) Uani 1 2 d S T P
O2 O 0.3921(4) 0.1152(3) 0.7066(3) 0.0195(9) Uani 0.75 1 d D . P
N5 N 0.404(3) 0.1179(19) 0.705(3) 0.072(10) Uani 0.25 1 d D U P
O1 O 0.29418(17) 0.15112(17) 0.5000 0.0193(4) Uani 1 2 d DS T P
N3 N 0.0829(2) 0.4530(2) 0.5000 0.0468(10) Uani 1 2 d S T P
C1 C 0.55033(14) 0.64146(15) 0.83937(15) 0.0105(4) Uani 1 1 d . . .
N1 N 0.58407(14) 0.71606(14) 0.88618(13) 0.0161(3) Uani 1 1 d . . .
C2 C 0.36734(14) 0.42506(14) 0.66144(15) 0.0103(3) Uani 1 1 d . . .
N4 N 0.0000 0.5000 0.5000 0.0142(6) Uani 1 4 d S T P
N2 N 0.29722(14) 0.37903(13) 0.61854(13) 0.0156(3) Uani 1 1 d . . .
H1B H 0.318(5) 0.140(5) 0.567(2) 0.18(3) Uiso 1 1 d D . .
H2A H 0.359(3) 0.166(3) 0.747(3) 0.092(15) Uiso 1 1 d D . .
H2B H 0.384(6) 0.043(2) 0.728(5) 0.19(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'
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'
O O 0.0106 0.0060 '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
C1 Mo1 C1 72.51(5) . 3_565
C1 Mo1 C1 113.50(10) . 4_665
C1 Mo1 C1 72.51(5) 3_565 4_665
C1 Mo1 C1 72.51(5) . 2_655
C1 Mo1 C1 113.50(10) 3_565 2_655
C1 Mo1 C1 72.51(5) 4_665 2_655
C1 Mo1 C2 145.78(6) . .
C1 Mo1 C2 139.14(6) 3_565 .
C1 Mo1 C2 76.06(7) 4_665 .
C1 Mo1 C2 80.19(7) 2_655 .
C1 Mo1 C2 139.14(6) . 2_655
C1 Mo1 C2 76.06(7) 3_565 2_655
C1 Mo1 C2 80.19(7) 4_665 2_655
C1 Mo1 C2 145.78(6) 2_655 2_655
C2 Mo1 C2 73.41(5) . 2_655
C1 Mo1 C2 76.06(7) . 4_665
C1 Mo1 C2 80.19(7) 3_565 4_665
C1 Mo1 C2 145.78(6) 4_665 4_665
C1 Mo1 C2 139.14(6) 2_655 4_665
C2 Mo1 C2 115.40(10) . 4_665
C2 Mo1 C2 73.41(5) 2_655 4_665
C1 Mo1 C2 80.19(7) . 3_565
C1 Mo1 C2 145.78(6) 3_565 3_565
C1 Mo1 C2 139.14(6) 4_665 3_565
C1 Mo1 C2 76.06(7) 2_655 3_565
C2 Mo1 C2 73.41(5) . 3_565
C2 Mo1 C2 115.40(10) 2_655 3_565
C2 Mo1 C2 73.41(5) 4_665 3_565
N3 Mn1 N2 92.13(7) . .
N3 Mn1 N2 92.13(7) . 12_556
N2 Mn1 N2 89.96(9) . 12_556
N3 Mn1 N1 94.02(7) . 5_444
N2 Mn1 N1 173.13(6) . 5_444
N2 Mn1 N1 92.86(6) 12_556 5_444
N3 Mn1 N1 94.02(7) . 16_446
N2 Mn1 N1 92.86(6) . 16_446
N2 Mn1 N1 173.13(6) 12_556 16_446
N1 Mn1 N1 83.67(9) 5_444 16_446
N3 Mn1 O1 177.90(9) . .
N2 Mn1 O1 89.35(6) . .
N2 Mn1 O1 89.35(6) 12_556 .
N1 Mn1 O1 84.42(6) 5_444 .
N1 Mn1 O1 84.42(6) 16_446 .
H2A O2 H2B 114(5) . .
H2A N5 H2B 103(5) . .
Mn1 O1 H1B 107(4) . .
N4 N3 Mn1 155.6(2) . .
N1 C1 Mo1 175.82(16) . .
C1 N1 Mn1 158.42(15) . 5
N2 C2 Mo1 175.51(17) . .
N3 N4 N3 180.0 . 9_566
C2 N2 Mn1 164.26(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 2.1490(18) .
Mo1 C1 2.1490(18) 3_565
Mo1 C1 2.1490(18) 4_665
Mo1 C1 2.1490(18) 2_655
Mo1 C2 2.1576(18) .
Mo1 C2 2.1576(18) 2_655
Mo1 C2 2.1576(18) 4_665
Mo1 C2 2.1576(18) 3_565
Mn1 N3 2.144(3) .
Mn1 N2 2.1973(17) .
Mn1 N2 2.1974(17) 12_556
Mn1 N1 2.2360(16) 5_444
Mn1 N1 2.2360(16) 16_446
Mn1 O1 2.267(2) .
O2 H2A 0.894(19) .
O2 H2B 0.912(19) .
N5 H2A 0.960(19) .
N5 H2B 0.977(19) .
O1 H1B 0.93(2) .
N3 N4 1.141(3) .
C1 N1 1.156(2) .
N1 Mn1 2.2360(16) 5
C2 N2 1.151(2) .
N4 N3 1.141(3) 9_566
