#------------------------------------------------------------------------------
#$Date: 2019-09-18 19:52:02 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218483 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/56/7215605.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_7215605
loop_
_publ_author_name
'Wang, Sujing'
'Xiong, Shunshun'
'Song, Lexin'
'Wang, Zhiyong'
_publ_section_title
;
 Influence of co-ligands and solvents on the packing and photoluminescence
 of three related MnII metal--organic frameworks
;
_journal_coden_ASTM              CRECF4
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              896
_journal_page_last               901
_journal_paper_doi               10.1039/b817418k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C12 H8 Mn N0 O5 S4'
_chemical_formula_weight         415.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4040(15)
_cell_length_b                   26.670(5)
_cell_length_c                   8.2180(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1601.9(6)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7056
_diffrn_reflns_theta_full        62.72
_diffrn_reflns_theta_max         62.72
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    11.757
_exptl_absorpt_correction_T_max  0.3860
_exptl_absorpt_correction_T_min  0.1264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00057(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0503P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                2084
_reflns_number_total             2486
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7200538
_cod_data_source_file            b817418k.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-18

 Marked entry as a duplicate of entry 7200538.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7215605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn2 Mn 0.5000 0.5000 0.5000 0.01897(15) Uani 1 2 d S
Mn1 Mn 0.0000 0.5000 0.5000 0.01981(15) Uani 1 2 d S
S4 S 0.15378(8) 0.50404(2) 0.16059(7) 0.03242(18) Uani 1 1 d .
S3 S 0.60750(10) 0.24237(3) 0.71493(13) 0.0636(3) Uani 1 1 d .
S2 S 0.11336(9) 0.17900(2) 0.79647(9) 0.0412(2) Uani 1 1 d .
S1 S 0.12800(9) 0.32443(2) 0.72155(9) 0.0420(2) Uani 1 1 d .
O5 O 0.2248(2) 0.49862(6) 0.34541(18) 0.0263(4) Uani 1 1 d .
O4 O 0.0773(2) 0.06984(6) 0.8859(2) 0.0341(4) Uani 1 1 d .
O3 O 0.3464(2) 0.04632(6) 0.82008(18) 0.0281(4) Uani 1 1 d .
O2 O 0.3917(2) 0.44913(6) 0.66044(19) 0.0280(4) Uani 1 1 d .
O1 O 0.0918(2) 0.43276(6) 0.6344(2) 0.0321(4) Uani 1 1 d .
H12C H 0.2810 0.4738 -0.0542 0.089 Uiso 1 1 calc R
H12B H 0.4284 0.4762 0.1054 0.089 Uiso 1 1 calc R
H12A H 0.2846 0.4326 0.0822 0.089 Uiso 1 1 calc R
H11C H 0.3466 0.5701 0.1454 0.073 Uiso 1 1 calc R
H11B H 0.1977 0.5682 -0.0132 0.073 Uiso 1 1 calc R
H11A H 0.1481 0.5897 0.1516 0.073 Uiso 1 1 calc R
H8 H 0.541(4) 0.1274(11) 0.775(3) 0.041(8) Uiso 1 1 d .
H3 H 0.559(4) 0.3596(13) 0.660(4) 0.056(9) Uiso 1 1 d .
C12 C 0.3042(5) 0.46745(14) 0.0622(3) 0.0594(9) Uani 1 1 d .
C11 C 0.2191(4) 0.56501(12) 0.1047(3) 0.0488(7) Uani 1 1 d .
C10 C 0.2278(3) 0.07860(8) 0.8394(3) 0.0241(5) Uani 1 1 d .
C9 C 0.2731(3) 0.13109(8) 0.8028(3) 0.0287(5) Uani 1 1 d .
C8 C 0.4393(4) 0.14775(9) 0.7774(4) 0.0381(6) Uani 1 1 d .
C7 C 0.4405(4) 0.20001(9) 0.7520(4) 0.0405(7) Uani 1 1 d .
C6 C 0.2731(4) 0.22243(9) 0.7578(3) 0.0356(6) Uani 1 1 d .
C5 C 0.2788(4) 0.27513(9) 0.7330(3) 0.0353(6) Uani 1 1 d .
C4 C 0.4511(4) 0.29113(10) 0.7090(4) 0.0404(7) Uani 1 1 d .
C3 C 0.4611(4) 0.34307(9) 0.6832(3) 0.0372(6) Uani 1 1 d .
C2 C 0.2987(3) 0.36601(8) 0.6873(3) 0.0293(5) Uani 1 1 d .
C1 C 0.2573(3) 0.42002(8) 0.6579(3) 0.0237(5) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
Mn2 O5 Mn1 111.74(6) . .
S4 O5 Mn2 134.67(9) . .
S4 O5 Mn1 112.97(9) . .
O5 S4 C12 105.03(13) . .
O5 S4 C11 106.14(11) . .
O5 Mn2 O5 180 . 3_666
O5 Mn1 O5 180 . 3_566
O4 Mn2 O5 91.13(6) 4_665 .
O4 Mn2 O5 91.13(6) 2_556 3_666
O4 Mn2 O5 88.87(6) 4_665 3_666
O4 Mn2 O5 88.87(6) 2_556 .
O4 Mn2 O4 180 2_556 4_665
O4 C10 O3 125.6(2) . .
O4 C10 C9 118.6(2) . .
O3 Mn1 O5 92.32(6) 4_565 3_566
O3 Mn1 O5 92.32(6) 2_556 .
O3 Mn1 O5 87.68(6) 4_565 .
O3 Mn1 O5 87.68(6) 2_556 3_566
O3 Mn1 O3 180.00(7) 2_556 4_565
O3 Mn1 O1 92.14(6) 4_565 3_566
O3 Mn1 O1 92.14(6) 2_556 .
O3 Mn1 O1 87.86(6) 4_565 .
O3 Mn1 O1 87.86(6) 2_556 3_566
O3 C10 C9 115.8(2) . .
O2 Mn2 O5 93.32(6) 3_666 .
O2 Mn2 O5 93.32(6) . 3_666
O2 Mn2 O5 86.68(6) 3_666 3_666
O2 Mn2 O5 86.68(6) . .
O2 Mn2 O4 97.22(6) 3_666 4_665
O2 Mn2 O4 97.22(6) . 2_556
O2 Mn2 O4 82.78(6) 3_666 2_556
O2 Mn2 O4 82.78(6) . 4_665
O2 Mn2 O2 180.00(6) 3_666 .
O2 C1 C2 117.0(2) . .
O1 Mn1 O5 94.28(6) 3_566 3_566
O1 Mn1 O5 94.28(6) . .
O1 Mn1 O5 85.72(6) 3_566 .
O1 Mn1 O5 85.72(6) . 3_566
O1 Mn1 O1 180.00(5) 3_566 .
O1 C1 O2 125.7(2) . .
O1 C1 C2 117.3(2) . .
C12 S4 C11 99.75(16) . .
C10 O4 Mn2 126.21(14) . 2_546
C10 O3 Mn1 128.32(14) . 2_546
C10 C9 S2 121.72(19) . .
C9 C8 C7 112.0(2) . .
C8 C9 S2 112.64(18) . .
C8 C9 C10 125.6(2) . .
C8 C7 S3 133.7(2) . .
C7 C6 S2 111.18(18) . .
C7 C6 C5 112.0(2) . .
C6 S2 C9 90.91(12) . .
C6 C7 S3 113.06(18) . .
C6 C7 C8 113.3(2) . .
C6 C5 S1 136.9(2) . .
C5 S1 C2 90.81(12) . .
C5 C6 S2 136.8(2) . .
C5 C4 S3 112.92(18) . .
C5 C4 C3 113.3(2) . .
C4 S3 C7 90.11(13) . .
C4 C5 S1 111.15(18) . .
C4 C5 C6 111.9(2) . .
C3 C4 S3 133.7(2) . .
C3 C2 S1 112.78(18) . .
C3 C2 C1 126.5(2) . .
C2 C3 C4 111.9(2) . .
C1 O2 Mn2 139.02(14) . .
C1 O1 Mn1 121.53(14) . .
C1 C2 S1 120.60(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn2 O5 2.2222(17) 3_666
Mn2 O5 2.2222(17) .
Mn2 O4 2.2018(16) 4_665
Mn2 O4 2.2018(16) 2_556
Mn2 O2 2.1355(15) 3_666
Mn2 O2 2.1355(15) .
Mn1 O5 2.2500(16) 3_566
Mn1 O5 2.2500(16) .
Mn1 O3 2.1138(15) 4_565
Mn1 O3 2.1138(15) 2_556
Mn1 O1 2.1582(16) 3_566
Mn1 O1 2.1582(16) .
S4 O5 1.5326(16) .
S4 C12 1.770(3) .
S4 C11 1.778(3) .
S3 C7 1.737(3) .
S3 C4 1.737(3) .
S2 C9 1.736(2) .
S2 C6 1.721(3) .
S1 C5 1.718(2) .
S1 C2 1.738(2) .
O4 Mn2 2.2018(16) 2_546
O4 C10 1.256(3) .
O3 Mn1 2.1138(15) 2_546
O3 C10 1.258(3) .
O2 C1 1.259(3) .
O1 C1 1.257(3) .
C9 C10 1.482(3) .
C8 C9 1.355(4) .
C7 C8 1.410(4) .
C7 C6 1.384(4) .
C6 C5 1.422(3) .
C4 C5 1.389(4) .
C4 C3 1.405(4) .
C2 C3 1.354(4) .
C2 C1 1.484(3) .
