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#$Date: 2023-11-30 18:56:59 +0200 (Thu, 30 Nov 2023) $
#$Revision: 287898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702372.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_7702372
loop_
_publ_author_name
'De Munno, Giovanni'
'Armentano, Donatella'
'Poerio, Teresa'
'Julve, Miguel'
'Real, José Antonio'
_publ_section_title
;
 Novel sheet-like manganese(II) networks. Synthesis and structure of
 [Mn(bpe)(NCS)2(CH3OH)2] and [Mn(bpe)(NCS)2(CH3OH)2]·bpe
 [bpe = trans-1,2-bis(4-pyridyl)ethene]
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1813
_journal_paper_doi               10.1039/a900569b
_journal_year                    1999
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         '[Mn(bpe)(NCS)2(CH3OH)2'
_chemical_formula_sum            'C16 H18 Mn N4 O2 S2'
_chemical_formula_weight         417.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.382(4)
_cell_length_b                   13.482(7)
_cell_length_c                   14.038(4)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    295
_cell_measurement_wavelength     0.710730
_cell_volume                     1964.9(14)
_computing_cell_refinement       'Siemens P3/V'
_computing_data_collection       'Siemens P3/V,(VMS vers 4.21/V, 1990)'
_computing_data_reduction
'Siemens SHELXTL-PLUS,(VMS vers 4.21/V , 1990)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens SHELXTL-PLUS and PARST'
_computing_structure_refinement  'Siemens SHELXTL-PLUS'
_computing_structure_solution    'Siemens SHELXTL-PLUS'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  'highly-oriented graphite crystal'
_diffrn_radiation_source         'fine-focus xray_tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7714
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    9.0073
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.04
_refine_ls_hydrogen_treatment    '"riding model" with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         954
_refine_ls_R_factor_all          24.80
_refine_ls_R_factor_obs          8.61
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+ 0.0007*F²))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         17.57
_refine_ls_wR_factor_obs         10.33
_reflns_number_observed          954
_reflns_number_total             3479
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            900569b.txt
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value '1/(\s^2^(F)+
0.0007*F^2^))' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to 'w =
1/(\s^2^(F)+ 0.0007*F^2^))'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1964.0(14)
_cod_original_sg_symbol_H-M      'P 1 2/m 1'
_cod_database_code               7702372
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
_atom_site_calc_attached_atom
Mn1 1.00 0.0125(4) 0.2341(1) 0.9175(1) 0.054(1) Uani Mn ?
N1 1.00 0.017(2) 0.2414(8) 0.7521(6) 0.062(7) Uani N ?
N2 1.00 0.013(2) 0.2218(8) 0.0806(6) 0.064(9) Uani N ?
C13 1.00 0.189(3) 0.436(1) 0.9206(7) 0.09(1) Uani C ?
S1 1.00 0.2763(9) 0.5376(3) 0.9101(3) 0.093(4) Uani S ?
C14 1.00 -0.204(3) 0.054(1) 0.9038(8) 0.06(1) Uani C ?
S2 1.00 -0.3237(9) -0.0261(3) 0.9016(3) 0.076(3) Uani S ?
O1 1.00 -0.158(2) 0.3410(7) 0.9208(6) 0.073(7) Uani O ?
C15 1.00 -0.180(2) 0.410(1) 0.8487(9) 0.08(1) Uani C ?
O2 1.00 0.186(2) 0.1331(8) 0.9219(7) 0.081(9) Uani O ?
C16 1.00 0.255(3) 0.096(1) 0.849(1) 0.12(2) Uani C ?
C6 1.00 0.041(2) 0.262(1) 0.4463(8) 0.047(4) Uiso C ?
N3 1.00 0.148(3) 0.362(1) 0.9284(8) 0.064(4) Uiso N ?
C7 1.00 -0.008(2) 0.199(1) 0.385(1) 0.061(4) Uiso C ?
C4 1.00 0.113(2) 0.308(1) 0.6105(9) 0.058(4) Uiso C ?
C8 1.00 0.000(2) 0.210(1) 0.2804(8) 0.049(4) Uiso C ?
C9 1.00 -0.025(2) 0.130(1) 0.2233(9) 0.055(4) Uiso C ?
C2 1.00 -0.066(2) 0.191(1) 0.5975(9) 0.059(4) Uiso C ?
C10 1.00 -0.025(2) 0.138(1) 0.1255(9) 0.055(4) Uiso C ?
N4 1.00 -0.124(2) 0.1100(9) 0.9085(8) 0.054(4) Uiso N ?
C1 1.00 -0.065(2) 0.1871(9) 0.6956(9) 0.048(4) Uiso C ?
C11 1.00 0.043(2) 0.298(1) 0.1383(9) 0.052(4) Uiso C ?
C5 1.00 0.099(3) 0.300(1) 0.708(1) 0.063(4) Uiso C ?
C12 1.00 0.045(2) 0.2935(9) 0.2359(8) 0.048(4) Uiso C ?
C3 1.00 0.028(2) 0.2503(9) 0.5532(8) 0.038(3) Uiso C ?
H6 1.00 0.076(2) 0.322(1) 0.4227(8) 0.06 Uiso H C6
H7 1.00 -0.041(2) 0.138(1) 0.409(1) 0.06 Uiso H C7
H9 1.00 -0.042(2) 0.067(1) 0.2512(9) 0.06 Uiso H C9
H10 1.00 -0.053(2) 0.083(1) 0.0870(9) 0.06 Uiso H C10
H11 1.00 0.068(2) 0.359(1) 0.1083(9) 0.06 Uiso H C11
H12 1.00 0.075(2) 0.3486(9) 0.2737(8) 0.06 Uiso H C12
H1 1.00 -0.126(2) 0.1446(9) 0.7254(9) 0.06 Uiso H C1
H2 1.00 -0.123(2) 0.150(1) 0.5591(9) 0.06 Uiso H C2
H1O 1.00 -0.149(2) 0.3739(7) 0.9721(6) 0.06 Uiso H O1
H4 1.00 0.180(2) 0.348(1) 0.5841(9) 0.06 Uiso H C4
H15A 1.00 -0.255(2) 0.449(1) 0.8622(9) 0.06 Uiso H C15
H15B 1.00 -0.106(2) 0.453(1) 0.8458(9) 0.06 Uiso H C15
H15C 1.00 -0.193(2) 0.377(1) 0.7888(9) 0.06 Uiso H C15
H2O 1.00 0.162(2) 0.0824(8) 0.9526(7) 0.06 Uiso H O2
H5 1.00 0.145(3) 0.347(1) 0.748(1) 0.06 Uiso H C5
H16A 1.00 0.324(3) 0.054(1) 0.874(1) 0.06 Uiso H C16
H16B 1.00 0.198(3) 0.057(1) 0.809(1) 0.06 Uiso H C16
H16C 1.00 0.291(3) 0.149(1) 0.814(1) 0.06 Uiso H C16
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C Carbon 0 16 0.0020 0.0020 Internat_Tables_Vol_IV_Table_2.3.1
H Hydrogen 0 18 0.0000 0.0000 Internat_Tables_Vol_IV_Table_2.3.1
N Nitrogen 0 4 0.0040 0.0030 Internat_Tables_Vol_IV_Table_2.3.1
O Oxygen 0 2 0.0080 0.0060 Internat_Tables_Vol_IV_Table_2.3.1
S Sulfur 0 2 0.1100 0.1240 Internat_Tables_Vol_IV_Table_2.3.1
Mn Manganese 0 1 0.2950 0.7290 Internat_Tables_Vol_IV_Table_2.3.1
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_3
N3 Mn1 N4 178.7(6) .
O2 Mn1 N4 93.3(6) .
O2 Mn1 N3 87.9(6) .
O1 Mn1 N4 89.0(5) .
O1 Mn1 N3 89.9(6) .
O1 Mn1 O2 176.6(5) .
N1 Mn1 N4 90.4(4) .
N1 Mn1 N3 90.2(4) .
N1 Mn1 O2 90.7(4) .
N1 Mn1 O1 91.9(4) .
N1 Mn1 N2 177.8(5) 3_555
N3 Mn1 N2 90.2(5) 3_555
N4 Mn1 N2 89.1(5) 3_555
O1 Mn1 N2 90.3(5) 3_555
O2 Mn1 N2 87.1(5) 3_555
Mn1 N1 C5 121.5(8) .
Mn1 N1 C1 121.9(7) .
C1 N1 C5 117(1) .
C10 N2 C11 115(1) .
C10 N2 Mn1 122.8(8) 3_555
C11 N2 Mn1 122.7(8) 3_555
S1 C13 N3 170(2) .
S2 C14 N4 177(2) .
Mn1 O1 C15 121.4(9) .
Mn1 O2 C16 130(1) .
C7 C6 C3 123(1) .
Mn1 N3 C13 161(2) .
C6 C7 C8 124(1) .
C5 C4 C3 116(1) .
C7 C8 C12 124(1) .
C7 C8 C9 119(1) .
C9 C8 C12 116(1) .
C8 C9 C10 121(1) .
C1 C2 C3 118(1) .
N2 C10 C9 122(1) .
Mn1 N4 C14 173(1) .
N1 C1 C2 124(1) .
N2 C11 C12 124(1) .
N1 C5 C4 126(1) .
C8 C12 C11 120(1) .
C4 C3 C2 119(1) .
C6 C3 C2 125(1) .
C6 C3 C4 116(1) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N1 2.326(9) .
Mn1 O1 2.28(2) .
Mn1 O2 2.26(2) .
Mn1 N3 2.23(2) .
Mn1 N4 2.20(2) .
Mn1 N2 2.30(1) 3_555
N1 C1 1.36(2) .
N2 C5 1.33(3) .
N2 C10 1.36(2) .
N2 C11 1.34(2) .
C13 S1 1.65(2) .
C13 N3 1.09(3) .
C14 S2 1.65(2) .
C14 N4 1.11(3) .
O1 C15 1.39(2) .
O2 C16 1.36(2) .
C6 C7 1.29(2) .
C6 C3 1.52(2) .
C7 C8 1.49(2) .
C4 C5 1.39(2) .
C4 C3 1.41(2) .
C8 C9 1.36(2) .
C8 C12 1.37(2) .
C9 C10 1.38(2) .
C2 C1 1.38(2) .
C2 C3 1.43(3) .
C11 C12 1.37(2) .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-11-30T18:53:54+02:00
;
 Changed the '_cell_angle_beta' data item value from '90' to '91.71(3)' after
 consulting the original publication. This value was also provided in the
 original file, however, using an incorrect data name '_cell_length_beta'.
;
