#------------------------------------------------------------------------------
#$Date: 2021-04-14 12:30:53 +0300 (Wed, 14 Apr 2021) $
#$Revision: 264140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561743.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_1561743
loop_
_publ_author_name
'Feng, Xun'
'Liu, Jing'
'Li, Jin'
'Ma, Lu-Fang'
'Wang, Li-Ya'
'Ng, Seik-Weng'
'Qin, Guo-Zhan'
_publ_section_title
;
 Series of coordination polymers based on 4-(5-sulfo-quinolin-8-yloxy)
 phthalate and bipyridinyl coligands: Structure diversity and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              80
_journal_page_last               89
_journal_paper_doi               10.1016/j.jssc.2015.06.018
_journal_volume                  230
_journal_year                    2015
_chemical_formula_moiety
'0.5(C12 H12 N2), [Mn (H2 O) (C12 H10 N2) (C17 H8 N O S)], H2 O'
_chemical_formula_sum            'C35 H28 Mn N4 O10 S'
_chemical_formula_weight         751.65
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.912(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.067(4)
_cell_length_b                   8.4473(9)
_cell_length_c                   26.724(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7130.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21419
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8116
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0549
_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)+(0.0699P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                4247
_reflns_number_total             8116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-230-80.CIF
_cod_data_source_block           mn-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1561743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.196831(16) 0.24266(6) 0.737136(19) 0.02495(16) Uani 1 1 d . . .
S1 S 0.11090(4) 1.25229(18) 1.02822(6) 0.0757(5) Uani 1 1 d . . .
O1 O 0.10116(9) 0.5263(3) 0.69848(10) 0.0507(8) Uani 1 1 d . . .
O2 O 0.13194(7) 0.3157(3) 0.73755(9) 0.0325(6) Uani 1 1 d . . .
O3 O 0.20955(7) 0.4928(3) 0.73484(9) 0.0330(6) Uani 1 1 d . . .
O4 O 0.23624(7) 0.7254(3) 0.76284(9) 0.0306(6) Uani 1 1 d . . .
O5 O 0.08500(9) 0.7092(3) 0.88469(11) 0.0544(9) Uani 1 1 d . . .
O6 O 0.07009(10) 1.3035(4) 1.03660(16) 0.0888(13) Uani 1 1 d . . .
O7 O 0.13610(12) 1.1887(6) 1.07356(16) 0.1099(16) Uani 1 1 d . . .
O8 O 0.13385(12) 1.3681(5) 1.00311(17) 0.1063(16) Uani 1 1 d . . .
O1W O 0.18584(8) -0.0068(3) 0.73411(10) 0.0417(7) Uani 1 1 d . . .
H12 H 0.1653 -0.0471 0.7145 0.062 Uiso 1 1 d R . .
H11 H 0.2029 -0.0797 0.7448 0.062 Uiso 1 1 d R . .
O2W O 0.12514(12) -0.1700(4) 0.67391(14) 0.0957(13) Uani 1 1 d U . .
H21 H 0.1177 -0.2603 0.6822 0.144 Uiso 1 1 d R . .
H22 H 0.1287 -0.1733 0.6435 0.144 Uiso 1 1 d R . .
N1 N 0.05763(12) 1.0001(6) 0.85047(15) 0.0673(12) Uani 1 1 d . . .
N2 N 0.19105(9) 0.2373(3) 0.64877(11) 0.0319(7) Uani 1 1 d . . .
N3 N 0.20831(9) 0.2257(3) 0.82299(11) 0.0314(7) Uani 1 1 d . . .
N4 N 0.06822(11) 0.3142(5) 0.62952(14) 0.0532(10) Uani 1 1 d . . .
H4 H 0.0812 0.3796 0.6528 0.064 Uiso 1 1 calc R . .
C1 C 0.12271(11) 0.4606(4) 0.73619(13) 0.0291(8) Uani 1 1 d . . .
C2 C 0.13630(10) 0.5620(4) 0.78261(12) 0.0259(8) Uani 1 1 d . . .
C3 C 0.10668(11) 0.5913(4) 0.81358(14) 0.0361(9) Uani 1 1 d . . .
H3 H 0.0803 0.5428 0.8066 0.043 Uiso 1 1 calc R . .
C4 C 0.11599(12) 0.6912(5) 0.85450(15) 0.0372(9) Uani 1 1 d . . .
C5 C 0.15435(11) 0.7691(5) 0.86501(15) 0.0399(10) Uani 1 1 d . . .
H5 H 0.1604 0.8380 0.8925 0.048 Uiso 1 1 calc R . .
C6 C 0.18352(11) 0.7417(4) 0.83359(13) 0.0324(8) Uani 1 1 d . . .
H6 H 0.2094 0.7944 0.8400 0.039 Uiso 1 1 calc R . .
C7 C 0.17560(10) 0.6384(4) 0.79290(13) 0.0260(8) Uani 1 1 d . . .
C8 C 0.20919(10) 0.6142(4) 0.76095(12) 0.0246(8) Uani 1 1 d . . .
C9 C 0.07599(12) 0.9865(5) 0.89988(15) 0.0415(10) Uani 1 1 d . . .
C10 C 0.09031(12) 0.8360(5) 0.91827(16) 0.0407(10) Uani 1 1 d . . .
C11 C 0.10845(13) 0.8129(6) 0.96709(18) 0.0517(12) Uani 1 1 d . . .
H11A H 0.1169 0.7122 0.9787 0.062 Uiso 1 1 calc R . .
C12 C 0.11447(13) 0.9445(6) 1.00048(17) 0.0530(12) Uani 1 1 d . . .
H12A H 0.1275 0.9298 1.0340 0.064 Uiso 1 1 calc R . .
C13 C 0.10159(12) 1.0906(5) 0.98445(17) 0.0462(11) Uani 1 1 d . . .
C14 C 0.08104(12) 1.1172(5) 0.93353(17) 0.0458(11) Uani 1 1 d . . .
C15 C 0.06565(15) 1.2638(6) 0.9133(2) 0.0659(15) Uani 1 1 d . . .
H15 H 0.0684 1.3536 0.9338 0.079 Uiso 1 1 calc R . .
C16 C 0.04673(18) 1.2741(7) 0.8639(3) 0.0807(18) Uani 1 1 d . . .
H16 H 0.0357 1.3698 0.8504 0.097 Uiso 1 1 calc R . .
C17 C 0.04416(18) 1.1408(10) 0.8342(2) 0.0863(19) Uani 1 1 d . . .
H17 H 0.0320 1.1508 0.8002 0.104 Uiso 1 1 calc R . .
C18 C 0.18136(12) 0.3635(4) 0.61879(14) 0.0385(9) Uani 1 1 d . . .
H18 H 0.1661 0.4452 0.6305 0.046 Uiso 1 1 calc R . .
C19 C 0.19264(12) 0.3793(5) 0.57169(14) 0.0403(10) Uani 1 1 d . . .
H19 H 0.1837 0.4669 0.5516 0.048 Uiso 1 1 calc R . .
C20 C 0.21744(12) 0.2641(4) 0.55433(13) 0.0328(8) Uani 1 1 d . . .
C21 C 0.22566(13) 0.1304(5) 0.58419(14) 0.0411(10) Uani 1 1 d . . .
H21A H 0.2404 0.0461 0.5732 0.049 Uiso 1 1 calc R . .
C22 C 0.21214(13) 0.1219(4) 0.62984(14) 0.0396(10) Uani 1 1 d . . .
H22A H 0.2180 0.0300 0.6489 0.048 Uiso 1 1 calc R . .
C23 C 0.23379(13) 0.2885(5) 0.50680(14) 0.0410(10) Uani 1 1 d . . .
H23 H 0.2203 0.3641 0.4844 0.049 Uiso 1 1 calc R . .
C24 C 0.17702(12) 0.2293(5) 0.85006(14) 0.0432(10) Uani 1 1 d . . .
H24 H 0.1493 0.2286 0.8327 0.052 Uiso 1 1 calc R . .
C25 C 0.18357(12) 0.2339(5) 0.90219(14) 0.0447(11) Uani 1 1 d . . .
H25 H 0.1605 0.2368 0.9191 0.054 Uiso 1 1 calc R . .
C26 C 0.22435(11) 0.2342(4) 0.92965(13) 0.0330(9) Uani 1 1 d . . .
C27 C 0.25690(11) 0.2274(4) 0.90170(13) 0.0338(9) Uani 1 1 d . . .
H27 H 0.2849 0.2253 0.9181 0.041 Uiso 1 1 calc R . .
C28 C 0.24748(12) 0.2237(4) 0.84965(13) 0.0351(9) Uani 1 1 d . . .
H28 H 0.2699 0.2194 0.8318 0.042 Uiso 1 1 calc R . .
C29 C 0.23147(12) 0.2442(5) 0.98502(13) 0.0374(9) Uani 1 1 d . . .
H29 H 0.2077 0.2420 1.0006 0.045 Uiso 1 1 calc R . .
C30 C 0.06635(15) 0.1631(6) 0.64065(18) 0.0606(13) Uani 1 1 d . . .
H30 H 0.0785 0.1274 0.6728 0.073 Uiso 1 1 calc R . .
C31 C 0.04676(14) 0.0585(6) 0.60568(19) 0.0620(13) Uani 1 1 d . . .
H31 H 0.0456 -0.0481 0.6140 0.074 Uiso 1 1 calc R . .
C32 C 0.02886(13) 0.1089(6) 0.55875(18) 0.0518(12) Uani 1 1 d . . .
C33 C 0.03116(14) 0.2687(6) 0.54791(17) 0.0601(13) Uani 1 1 d . . .
H33 H 0.0192 0.3071 0.5161 0.072 Uiso 1 1 calc R . .
C34 C 0.05139(14) 0.3707(6) 0.58483(18) 0.0596(13) Uani 1 1 d . . .
H34 H 0.0530 0.4783 0.5780 0.072 Uiso 1 1 calc R . .
C35 C 0.00764(14) -0.0113(7) 0.52213(17) 0.0701(15) Uani 1 1 d . . .
H35 H 0.0059 -0.1137 0.5344 0.084 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'
S S 0.1246 0.1234 '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
O1W Mn1 O4 95.23(9) . 4_546
O1W Mn1 O3 175.71(10) . .
O4 Mn1 O3 82.69(9) 4_546 .
O1W Mn1 O2 97.38(10) . .
O4 Mn1 O2 167.39(9) 4_546 .
O3 Mn1 O2 84.72(9) . .
O1W Mn1 N3 88.45(10) . .
O4 Mn1 N3 90.42(10) 4_546 .
O3 Mn1 N3 95.30(10) . .
O2 Mn1 N3 90.09(10) . .
O1W Mn1 N2 87.64(10) . .
O4 Mn1 N2 84.52(10) 4_546 .
O3 Mn1 N2 88.43(10) . .
O2 Mn1 N2 95.81(10) . .
N3 Mn1 N2 173.30(11) . .
O6 S1 O7 112.1(3) . .
O6 S1 O8 114.6(3) . .
O7 S1 O8 112.6(3) . .
O6 S1 C13 106.18(19) . .
O7 S1 C13 105.8(2) . .
O8 S1 C13 104.6(2) . .
C1 O2 Mn1 119.8(2) . .
C8 O3 Mn1 140.7(2) . .
C8 O4 Mn1 136.3(2) . 4_556
C10 O5 C4 116.0(3) . .
C17 N1 C9 117.5(5) . .
C22 N2 C18 115.8(3) . .
C22 N2 Mn1 116.1(2) . .
C18 N2 Mn1 124.0(2) . .
C28 N3 C24 116.0(3) . .
C28 N3 Mn1 121.1(2) . .
C24 N3 Mn1 122.8(2) . .
C30 N4 C34 122.1(4) . .
O1 C1 O2 123.4(3) . .
O1 C1 C2 116.9(3) . .
O2 C1 C2 119.7(3) . .
C3 C2 C7 119.1(3) . .
C3 C2 C1 117.5(3) . .
C7 C2 C1 123.1(3) . .
C4 C3 C2 120.5(3) . .
C3 C4 C5 121.3(3) . .
C3 C4 O5 116.7(3) . .
C5 C4 O5 122.0(3) . .
C4 C5 C6 118.0(3) . .
C5 C6 C7 122.2(3) . .
C6 C7 C2 118.8(3) . .
C6 C7 C8 118.8(3) . .
C2 C7 C8 122.4(3) . .
O3 C8 O4 124.0(3) . .
O3 C8 C7 120.7(3) . .
O4 C8 C7 115.3(3) . .
N1 C9 C10 118.4(4) . .
N1 C9 C14 122.4(4) . .
C10 C9 C14 119.1(4) . .
C11 C10 O5 119.9(4) . .
C11 C10 C9 121.8(4) . .
O5 C10 C9 118.3(4) . .
C10 C11 C12 119.0(5) . .
C13 C12 C11 121.1(4) . .
C12 C13 C14 120.9(4) . .
C12 C13 S1 118.9(4) . .
C14 C13 S1 120.1(4) . .
C15 C14 C9 116.7(5) . .
C15 C14 C13 125.4(4) . .
C9 C14 C13 117.9(4) . .
C16 C15 C14 119.9(5) . .
C15 C16 C17 118.9(6) . .
N1 C17 C16 124.6(6) . .
N2 C18 C19 123.7(4) . .
C18 C19 C20 119.6(3) . .
C21 C20 C19 116.4(3) . .
C21 C20 C23 123.5(3) . .
C19 C20 C23 120.1(3) . .
C22 C21 C20 120.0(4) . .
N2 C22 C21 124.1(4) . .
C23 C23 C20 125.5(5) 7_556 .
N3 C24 C25 123.6(3) . .
C24 C25 C26 120.2(3) . .
C25 C26 C27 116.4(3) . .
C25 C26 C29 120.4(3) . .
C27 C26 C29 123.2(3) . .
C28 C27 C26 119.5(3) . .
N3 C28 C27 124.3(3) . .
C29 C29 C26 126.0(4) 7_557 .
N4 C30 C31 120.6(4) . .
C32 C31 C30 120.3(5) . .
C31 C32 C33 118.1(4) . .
C31 C32 C35 117.8(5) . .
C33 C32 C35 124.1(5) . .
C32 C33 C34 119.5(4) . .
N4 C34 C33 119.4(4) . .
C35 C35 C32 126.5(8) 5_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1W 2.136(2) .
Mn1 O4 2.151(2) 4_546
Mn1 O3 2.155(2) .
Mn1 O2 2.172(2) .
Mn1 N3 2.265(3) .
Mn1 N2 2.337(3) .
S1 O6 1.432(3) .
S1 O7 1.439(5) .
S1 O8 1.456(4) .
S1 C13 1.789(4) .
O1 C1 1.249(4) .
O2 C1 1.259(4) .
O3 C8 1.242(4) .
O4 C8 1.273(4) .
O4 Mn1 2.151(2) 4_556
O5 C10 1.389(4) .
O5 C4 1.392(4) .
N1 C17 1.313(7) .
N1 C9 1.355(5) .
N2 C22 1.335(4) .
N2 C18 1.337(4) .
N3 C28 1.333(4) .
N3 C24 1.334(5) .
N4 C30 1.314(6) .
N4 C34 1.313(5) .
C1 C2 1.509(5) .
C2 C3 1.385(5) .
C2 C7 1.400(4) .
C3 C4 1.373(5) .
C4 C5 1.381(5) .
C5 C6 1.380(5) .
C6 C7 1.383(5) .
C7 C8 1.499(5) .
C9 C10 1.411(6) .
C9 C14 1.415(5) .
C10 C11 1.348(6) .
C11 C12 1.418(6) .
C12 C13 1.348(6) .
C13 C14 1.424(6) .
C14 C15 1.406(6) .
C15 C16 1.358(8) .
C16 C17 1.372(8) .
C18 C19 1.375(5) .
C19 C20 1.386(5) .
C20 C21 1.382(5) .
C20 C23 1.470(5) .
C21 C22 1.365(5) .
C23 C23 1.329(7) 7_556
C24 C25 1.373(5) .
C25 C26 1.385(5) .
C26 C27 1.385(5) .
C26 C29 1.460(5) .
C27 C28 1.372(5) .
C29 C29 1.318(7) 7_557
C30 C31 1.359(6) .
C31 C32 1.355(6) .
C32 C33 1.385(6) .
C32 C35 1.491(6) .
C33 C34 1.385(6) .
C35 C35 1.215(9) 5_556
