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#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009780.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009780
loop_
_publ_author_name
'Holleman, Susan R.'
'Parker, O. Jerry'
'Breneman, Gary L.'
_publ_contact_author
;
Dr. G. L. Breneman
Department of Chemistry and Biochemistry, MS#74
Eastern Washington University
Cheney, WA 99004
USA
;
_publ_section_title
;
 <i>cis</i>-Diisothiocyanatobis(1,10-phenanthroline)manganese(II),
 [Mn(NCS)~2~(C~12~H~8~N~2~)~2~]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              867
_journal_page_last               869
_journal_paper_doi               10.1107/S0108270193012892
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H16 Mn N6 S2'
_chemical_formula_sum            'C26 H16 Mn N6 S2'
_chemical_formula_weight         531.51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.340(2)
_cell_length_b                   10.109(2)
_cell_length_c                   17.589(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      15.2
_cell_volume                     2371.9(7)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction        MolEN
_computing_molecular_graphics    MolEN
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2377
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.66
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.30
_refine_ls_goodness_of_fit_obs   1.52
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1337
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1337
_reflns_number_total             2375
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hh1078.cif
_cod_data_source_block           hh1078
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0004F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2372.0(7)
_cod_database_code               2009780
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn 0 0.17129(6) 0.250
S -0.15003(8) 0.48080(10) 0.07011(6)
N1 -0.0463(2) 0.3118(3) 0.1661(2)
N2 0.1644(2) 0.1236(2) 0.22350(10)
N3 0.0024(2) 0.0094(2) 0.15810(10)
C1 -0.0895(2) 0.3820(3) 0.1267(2)
C2 0.2440(2) 0.1795(3) 0.2549(2)
C3 0.3421(2) 0.1439(4) 0.2385(2)
C4 0.3581(2) 0.0472(4) 0.1862(2)
C5 0.2773(2) -0.0152(3) 0.1509(2)
C6 0.2877(3) -0.1191(4) 0.0964(2)
C7 0.2076(3) -0.1749(3) 0.0643(2)
C8 0.1079(3) -0.1339(3) 0.0825(2)
C9 0.0219(3) -0.1889(4) 0.0503(2)
C10 -0.0701(3) -0.1451(4) 0.0708(2)
C11 -0.0762(3) -0.0442(3) 0.1245(2)
C12 0.0938(2) -0.0339(3) 0.1361(2)
C13 0.1806(2) 0.0270(3) 0.1716(2)
H2 0.232(2) 0.238(3) 0.2900(10)
H3 0.395(2) 0.185(3) 0.262(2)
H4 0.420(2) 0.029(3) 0.170(2)
H6 0.357(2) -0.139(3) 0.085(2)
H7 0.215(2) -0.238(3) 0.028(2)
H9 0.028(2) -0.248(3) 0.016(2)
H10 -0.134(3) -0.170(3) 0.053(2)
H11 -0.139(2) -0.011(3) 0.142(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Mn N3 89.50(10)
N1 Mn N2 106.00(10)
N2 Mn N2' 155.70(10)
N2 Mn N3' 90.40(10)
N1 Mn N1' 96.8(2)
Mn N1 C1 166.5(3)
Mn N2 C2 126.3(2)
Mn N3 C11 126.5(3)
C2 N2 C13 117.6(3)
C11 N3 C12 117.1(3)
S C1 N1 179.4(3)
N2 C2 C3 123.9(4)
C2 C3 C4 118.4(4)
C3 C4 C5 120.3(4)
C4 C5 C6 123.8(3)
C4 C5 C13 117.2(3)
C6 C5 C13 119.0(3)
C5 C6 C7 121.2(4)
C6 C7 C8 121.9(4)
N1 Mn N3' 162.40(10)
N1 Mn N2' 90.20(10)
N2 Mn N3 72.20(10)
N3 Mn N3' 89.30(10)
C7 C8 C9 124.0(4)
C7 C8 C12 119.1(3)
Mn N2 C13 116.1(2)
Mn N3 C12 116.3(2)
C9 C8 C12 116.9(3)
C8 C9 C10 120.5(4)
C9 C10 C11 118.3(4)
N3 C11 C10 123.9(4)
N3 C12 C8 123.3(3)
N3 C12 C13 117.3(3)
C8 C12 C13 119.4(3)
N2 C13 C5 122.6(3)
N2 C13 C12 118.0(3)
C5 C13 C12 119.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mn N1 2.139(3)
Mn N2 2.294(2)
Mn N3 2.301(3)
S C1 1.625(4)
N1 C1 1.148(4)
N2 C2 1.324(4)
N2 C13 1.354(4)
N3 C11 1.320(5)
N3 C12 1.353(4)
C2 C3 1.388(5)
C3 C4 1.359(6)
C4 C5 1.395(5)
C5 C6 1.429(5)
C5 C13 1.406(4)
C6 C7 1.333(6)
C7 C8 1.430(5)
C8 C9 1.395(5)
C8 C12 1.396(5)
C9 C10 1.354(6)
C10 C11 1.392(6)
C12 C13 1.451(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057188
