#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:14:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179528 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/25/4342559.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_4342559
loop_
_publ_author_name
'Tian, Chong-Bin'
'He, Chao'
'Han, Yun-Hu'
'Wei, Qi'
'Li, Qi-Peng'
'Lin, Ping'
'Du, Shao-Wu'
_publ_section_title
;
 Four New Mn(II) Inorganic-Organic Hybrid Frameworks with Diverse
 Inorganic Magnetic Chain's Sequences: Syntheses, Structures, Magnetic,
 NLO, and Dielectric Properties.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2560
_journal_page_last               2571
_journal_paper_doi               10.1021/ic502664e
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C17 H14 Mn2 N0 O10'
_chemical_formula_weight         488.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0721(4)
_cell_length_b                   13.0721(4)
_cell_length_c                   11.1466(5)
_cell_measurement_reflns_used    5685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.2034
_cell_volume                     1904.73(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16778
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8687
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.696
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.206
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2212
_reflns_number_gt                3356
_reflns_number_total             4301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502664e_si_002.cif
_cod_data_source_block           compound_2M
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4342558--4342562.cif.
;
_cod_original_sg_symbol_H-M      P4(3)
_cod_database_code               4342559
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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
Mn1 Mn 0.75823(8) 0.48857(8) 0.31134(9) 0.0253(3) Uani 1 1 d .
Mn2 Mn 0.75183(9) 0.71964(9) 0.15987(11) 0.0338(3) Uani 1 1 d .
O1 O 0.6433(5) 0.5945(5) 0.3486(6) 0.0421(15) Uani 1 1 d .
O2 O 0.5910(4) 0.7298(4) 0.2403(5) 0.0318(12) Uani 1 1 d .
O3 O 0.3710(5) 0.3651(4) 0.5145(5) 0.0355(13) Uani 1 1 d .
O4 O 0.2561(5) 0.4449(4) 0.6262(5) 0.0350(13) Uani 1 1 d .
O5 O 0.8680(6) 0.2568(6) 0.3441(7) 0.064(2) Uani 1 1 d .
O6 O 0.8773(5) 0.3986(5) 0.2359(6) 0.0441(15) Uani 1 1 d .
O7 O 1.1685(6) 0.2553(5) -0.1843(7) 0.0550(18) Uani 1 1 d .
O8 O 1.1283(4) 0.4086(4) -0.1141(5) 0.0366(14) Uani 1 1 d .
O9 O 0.8870(8) 0.7037(8) 0.0439(12) 0.107(4) Uani 1 1 d .
O10 O 1.034(5) 0.516(5) 0.046(5) 0.56(4) Uiso 1 1 d .
H10B H 0.9755 0.5424 0.0361 0.836 Uiso 1 1 d R
C1 C 0.5752(5) 0.6606(5) 0.3186(7) 0.0252(14) Uani 1 1 d .
C2 C 0.3267(6) 0.4463(6) 0.5460(7) 0.0317(16) Uani 1 1 d .
C3 C 0.9026(6) 0.3091(7) 0.2599(7) 0.0344(18) Uani 1 1 d .
C4 C 1.1317(6) 0.3134(7) -0.1075(7) 0.0320(17) Uani 1 1 d .
C5 C 0.3536(6) 0.5467(6) 0.4888(7) 0.0288(16) Uani 1 1 d .
C6 C 0.4456(6) 0.5568(6) 0.4304(6) 0.0291(16) Uani 1 1 d .
H6A H 0.4889 0.5007 0.4230 0.035 Uiso 1 1 calc R
C7 C 0.4742(6) 0.6523(6) 0.3817(7) 0.0307(17) Uani 1 1 d .
C8 C 0.4106(6) 0.7350(6) 0.3942(8) 0.0365(19) Uani 1 1 d .
H8A H 0.4295 0.7980 0.3623 0.044 Uiso 1 1 calc R
C9 C 0.3182(9) 0.7252(7) 0.4543(10) 0.055(3) Uani 1 1 d .
H9A H 0.2759 0.7819 0.4631 0.066 Uiso 1 1 calc R
C10 C 0.2880(7) 0.6315(7) 0.5015(8) 0.041(2) Uani 1 1 d .
H10A H 0.2237 0.6246 0.5424 0.050 Uiso 1 1 d R
C11 C 0.9801(6) 0.2601(6) 0.1789(7) 0.0328(18) Uani 1 1 d .
C12 C 1.0180(6) 0.3107(6) 0.0785(7) 0.0290(16) Uani 1 1 d .
H12A H 0.9973 0.3774 0.0622 0.035 Uiso 1 1 calc R
C13 C 1.0864(6) 0.2621(6) 0.0028(7) 0.0287(16) Uani 1 1 d .
C14 C 1.1190(7) 0.1629(7) 0.0268(10) 0.047(2) Uani 1 1 d .
H14A H 1.1639 0.1295 -0.0247 0.056 Uiso 1 1 calc R
C15 C 1.0833(8) 0.1155(9) 0.1286(11) 0.063(3) Uani 1 1 d .
H15A H 1.1089 0.0514 0.1487 0.076 Uiso 1 1 calc R
C16 C 1.0106(7) 0.1598(7) 0.2021(9) 0.045(2) Uani 1 1 d .
H16A H 0.9826 0.1235 0.2659 0.054 Uiso 1 1 calc R
C17 C 1.059(2) 0.593(2) 0.132(3) 0.198(14) Uiso 1 1 d .
H17A H 1.1274 0.5812 0.1611 0.297 Uiso 1 1 calc R
H17B H 1.0118 0.5898 0.1972 0.297 Uiso 1 1 calc R
H17C H 1.0558 0.6587 0.0943 0.297 Uiso 1 1 calc R
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'
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
O1 Mn1 O6 167.0(3) . .
O1 Mn1 O8 90.3(3) . 2_765
O6 Mn1 O8 89.6(2) . 2_765
O1 Mn1 O4 82.3(2) . 2_664
O6 Mn1 O4 84.9(2) . 2_664
O8 Mn1 O4 99.7(2) 2_765 2_664
O1 Mn1 O2 90.6(2) . 4_565
O6 Mn1 O2 102.3(2) . 4_565
O8 Mn1 O2 93.4(2) 2_765 4_565
O4 Mn1 O2 165.1(2) 2_664 4_565
O1 Mn1 O3 89.1(2) . 3_654
O6 Mn1 O3 93.1(2) . 3_654
O8 Mn1 O3 170.6(2) 2_765 3_654
O4 Mn1 O3 89.5(2) 2_664 3_654
O2 Mn1 O3 77.2(2) 4_565 3_654
O7 Mn2 O5 100.2(3) 2_765 3_654
O7 Mn2 O4 109.1(2) 2_765 2_664
O5 Mn2 O4 148.8(3) 3_654 2_664
O7 Mn2 O9 96.0(5) 2_765 .
O5 Mn2 O9 85.7(4) 3_654 .
O4 Mn2 O9 81.0(3) 2_664 .
O7 Mn2 O2 97.2(3) 2_765 .
O5 Mn2 O2 92.0(3) 3_654 .
O4 Mn2 O2 94.7(2) 2_664 .
O9 Mn2 O2 166.8(4) . .
C1 O1 Mn1 153.4(6) . .
C1 O2 Mn1 129.9(5) . 3_654
C1 O2 Mn2 112.0(4) . .
Mn1 O2 Mn2 94.9(2) 3_654 .
C2 O3 Mn1 147.0(5) . 4_565
C2 O4 Mn2 99.7(5) . 2_665
C2 O4 Mn1 133.8(5) . 2_665
Mn2 O4 Mn1 102.7(2) 2_665 2_665
C3 O5 Mn2 129.4(6) . 4_565
C3 O6 Mn1 129.1(6) . .
C4 O7 Mn2 133.1(6) . 2_764
C4 O8 Mn1 128.1(5) . 2_764
C17 O10 H10B 90.4 . .
O2 C1 O1 123.0(7) . .
O2 C1 C7 121.0(6) . .
O1 C1 C7 116.0(7) . .
O3 C2 O4 120.8(7) . .
O3 C2 C5 120.7(7) . .
O4 C2 C5 118.5(7) . .
O6 C3 O5 125.5(8) . .
O6 C3 C11 116.9(7) . .
O5 C3 C11 117.6(8) . .
O7 C4 O8 125.6(8) . .
O7 C4 C13 116.1(8) . .
O8 C4 C13 118.3(7) . .
C6 C5 C10 120.4(7) . .
C6 C5 C2 119.3(7) . .
C10 C5 C2 120.2(7) . .
C5 C6 C7 119.9(7) . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C8 C7 C6 119.8(7) . .
C8 C7 C1 121.6(7) . .
C6 C7 C1 118.5(7) . .
C7 C8 C9 120.3(8) . .
C7 C8 H8A 119.9 . .
C9 C8 H8A 119.9 . .
C8 C9 C10 120.8(8) . .
C8 C9 H9A 119.6 . .
C10 C9 H9A 119.6 . .
C9 C10 C5 118.9(8) . .
C9 C10 H10A 120.7 . .
C5 C10 H10A 120.4 . .
C12 C11 C16 119.7(7) . .
C12 C11 C3 121.4(7) . .
C16 C11 C3 118.9(7) . .
C13 C12 C11 120.1(7) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C12 C13 C14 120.6(8) . .
C12 C13 C4 122.8(7) . .
C14 C13 C4 116.5(7) . .
C15 C14 C13 118.3(9) . .
C15 C14 H14A 120.8 . .
C13 C14 H14A 120.8 . .
C14 C15 C16 122.3(9) . .
C14 C15 H15A 118.9 . .
C16 C15 H15A 118.9 . .
C15 C16 C11 118.7(8) . .
C15 C16 H16A 120.6 . .
C11 C16 H16A 120.6 . .
O10 C17 H17A 109.3 . .
O10 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O10 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.085(6) .
Mn1 O6 2.125(6) .
Mn1 O8 2.168(5) 2_765
Mn1 O4 2.248(6) 2_664
Mn1 O2 2.280(5) 4_565
Mn1 O3 2.288(6) 3_654
Mn2 O7 2.051(7) 2_765
Mn2 O5 2.077(7) 3_654
Mn2 O4 2.185(6) 2_664
Mn2 O9 2.199(9) .
Mn2 O2 2.289(5) .
O1 C1 1.285(9) .
O2 C1 1.274(9) .
O2 Mn1 2.280(5) 3_654
O3 C2 1.259(10) .
O3 Mn1 2.288(5) 4_565
O4 C2 1.285(10) .
O4 Mn2 2.185(6) 2_665
O4 Mn1 2.248(6) 2_665
O5 C3 1.246(10) .
O5 Mn2 2.077(7) 4_565
O6 C3 1.244(10) .
O7 C4 1.241(10) .
O7 Mn2 2.051(7) 2_764
O8 C4 1.248(10) .
O8 Mn1 2.168(5) 2_764
O10 C17 1.42(6) .
O10 H10B 0.8501 .
C1 C7 1.500(11) .
C2 C5 1.501(11) .
C3 C11 1.501(11) .
C4 C13 1.520(11) .
C5 C6 1.373(11) .
C5 C10 1.408(11) .
C6 C7 1.412(11) .
C6 H6A 0.9300 .
C7 C8 1.372(11) .
C8 C9 1.387(13) .
C8 H8A 0.9300 .
C9 C10 1.390(13) .
C9 H9A 0.9300 .
C10 H10A 0.9599 .
C11 C12 1.392(11) .
C11 C16 1.394(12) .
C12 C13 1.383(11) .
C12 H12A 0.9300 .
C13 C14 1.391(12) .
C14 C15 1.375(15) .
C14 H14A 0.9300 .
C15 C16 1.381(13) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
