#------------------------------------------------------------------------------
#$Date: 2017-03-31 08:31:08 +0300 (Fri, 31 Mar 2017) $
#$Revision: 194637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227956.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_7227956
loop_
_publ_author_name
'Guo, Xiao-Yu'
'Zhao, Fei'
'Liu, Hou-Ting'
'Wang, Yan-Qin'
'Liu, Zhi-Liang'
'Gao, En-Qing'
_publ_section_title
;
 Five new 2D and 3D coordination polymers based on two new multifunctional
 pyridyl--tricarboxylate ligands: hydrothermal syntheses, structural
 diversity, luminescent and magnetic properties
;
_journal_issue                   31
_journal_name_full               'RSC Adv.'
_journal_page_first              19039
_journal_paper_doi               10.1039/C7RA02063E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C48 H32 Mn3 N6 O14'
_chemical_formula_weight         1081.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-15 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                96.503(7)
_cell_angle_beta                 104.988(8)
_cell_angle_gamma                104.111(8)
_cell_formula_units_Z            1
_cell_length_a                   9.6330(10)
_cell_length_b                   10.6019(9)
_cell_length_c                   11.2826(10)
_cell_measurement_reflns_used    1955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0780
_cell_measurement_theta_min      4.1120
_cell_volume                     1060.20(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6516
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    7.869
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             549.0
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                2677
_reflns_number_total             3784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra02063e2.cif
_cod_data_source_block           exp_7459
_cod_original_cell_volume        1060.19(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0000 0.5000 0.0000 0.0178(3) Uani 1 2 d S
Mn2 Mn 0.13209(9) 0.43267(8) 0.30054(7) 0.0193(2) Uani 1 1 d .
N1 N 0.2942(5) 0.6340(4) 0.4145(4) 0.0244(10) Uani 1 1 d .
N2 N 0.9464(5) 1.1698(5) 0.5036(5) 0.0362(12) Uani 1 1 d .
N3 N -0.3696(7) 0.9695(5) -0.1483(5) 0.076(2) Uani 1 1 d .
O1 O 0.1610(5) 0.3778(4) 0.4786(3) 0.0281(9) Uani 1 1 d .
H1 H 0.1479 0.4345 0.5270 0.042 Uiso 1 1 calc R
O2 O -0.0155(3) 0.5339(3) 0.1933(3) 0.0197(7) Uani 1 1 d .
O3 O -0.1271(4) 0.4556(4) 0.3270(3) 0.0328(9) Uani 1 1 d .
O4 O -0.6817(4) 0.4414(4) 0.2273(3) 0.0306(9) Uani 1 1 d .
O5 O -0.7639(4) 0.5595(4) 0.0870(3) 0.0292(9) Uani 1 1 d .
O6 O 0.0140(4) 1.2346(3) 0.2069(3) 0.0288(9) Uani 1 1 d .
O7 O -0.0213(4) 1.2977(3) 0.0218(3) 0.0293(9) Uani 1 1 d .
C1 C -0.0456(5) 1.2152(5) 0.0910(5) 0.0214(11) Uani 1 1 d .
C2 C -0.1621(6) 1.0855(5) 0.0286(5) 0.0249(12) Uani 1 1 d .
C3 C -0.2567(8) 1.0751(6) -0.0883(6) 0.053(2) Uani 1 1 d .
H3 H -0.2404 1.1472 -0.1281 0.063 Uiso 1 1 calc R
C4 C -0.1849(6) 0.9769(5) 0.0864(4) 0.0224(11) Uani 1 1 d .
H4 H -0.1225 0.9802 0.1656 0.027 Uiso 1 1 calc R
C5 C -0.3896(7) 0.8646(6) -0.0910(6) 0.052(2) Uani 1 1 d .
H5 H -0.4673 0.7889 -0.1329 0.063 Uiso 1 1 calc R
C6 C -0.3011(6) 0.8631(5) 0.0263(5) 0.0218(11) Uani 1 1 d .
C7 C -0.3328(5) 0.7440(5) 0.0847(4) 0.0187(10) Uani 1 1 d .
C8 C -0.4753(5) 0.6867(5) 0.0906(4) 0.0197(11) Uani 1 1 d .
H8 H -0.5530 0.7212 0.0552 0.024 Uiso 1 1 calc R
C9 C -0.5049(5) 0.5784(5) 0.1485(4) 0.0192(10) Uani 1 1 d .
C10 C -0.6627(5) 0.5210(5) 0.1546(4) 0.0217(11) Uani 1 1 d .
C11 C -0.3893(5) 0.5268(4) 0.2004(4) 0.0170(10) Uani 1 1 d .
H11 H -0.4073 0.4563 0.2418 0.020 Uiso 1 1 calc R
C12 C -0.2466(5) 0.5796(4) 0.1911(4) 0.0151(10) Uani 1 1 d .
C13 C -0.2181(5) 0.6881(4) 0.1338(4) 0.0171(10) Uani 1 1 d .
H13 H -0.1224 0.7239 0.1279 0.021 Uiso 1 1 calc R
C14 C -0.1241(5) 0.5184(5) 0.2410(4) 0.0183(10) Uani 1 1 d .
C15 C 0.2973(6) 0.7352(5) 0.3535(5) 0.0287(12) Uani 1 1 d .
H15 H 0.2091 0.7349 0.2952 0.034 Uiso 1 1 calc R
C16 C 0.4231(6) 0.8404(5) 0.3713(5) 0.0303(13) Uani 1 1 d .
H16 H 0.4183 0.9075 0.3253 0.036 Uiso 1 1 calc R
C17 C 0.5573(6) 0.8447(5) 0.4590(4) 0.0242(11) Uani 1 1 d .
C18 C 0.5547(6) 0.7443(5) 0.5276(5) 0.0294(13) Uani 1 1 d .
H18 H 0.6398 0.7451 0.5900 0.035 Uiso 1 1 calc R
C19 C 0.4234(6) 0.6427(5) 0.5019(5) 0.0313(13) Uani 1 1 d .
H19 H 0.4245 0.5756 0.5483 0.038 Uiso 1 1 calc R
C20 C 0.6941(6) 0.9550(5) 0.4745(5) 0.0277(12) Uani 1 1 d .
C21 C 0.8204(6) 0.9842(5) 0.5783(5) 0.0327(13) Uani 1 1 d .
H21 H 0.8234 0.9331 0.6402 0.039 Uiso 1 1 calc R
C22 C 0.6986(6) 1.0355(6) 0.3848(5) 0.0361(14) Uani 1 1 d .
H22 H 0.6177 1.0190 0.3133 0.043 Uiso 1 1 calc R
C23 C 0.8264(7) 1.1411(6) 0.4045(5) 0.0386(15) Uani 1 1 d .
H23 H 0.8275 1.1945 0.3445 0.046 Uiso 1 1 calc R
C24 C 0.9407(6) 1.0906(6) 0.5872(5) 0.0363(14) Uani 1 1 d .
H24 H 1.0242 1.1086 0.6568 0.044 Uiso 1 1 calc R
H25 H 0.099(6) 0.312(5) 0.482(5) 0.035(18) Uiso 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'
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
O5 Mn1 O5 180.0 2_465 1_655
O5 Mn1 O7 92.89(14) 2_465 2_575
O5 Mn1 O7 87.11(14) 1_655 2_575
O5 Mn1 O7 87.11(14) 2_465 1_545
O5 Mn1 O7 92.89(14) 1_655 1_545
O7 Mn1 O7 180.0 2_575 1_545
O5 Mn1 O2 94.99(13) 2_465 .
O5 Mn1 O2 85.01(13) 1_655 .
O7 Mn1 O2 94.57(13) 2_575 .
O7 Mn1 O2 85.43(13) 1_545 .
O5 Mn1 O2 85.01(13) 2_465 2_565
O5 Mn1 O2 94.99(13) 1_655 2_565
O7 Mn1 O2 85.43(13) 2_575 2_565
O7 Mn1 O2 94.57(13) 1_545 2_565
O2 Mn1 O2 180.00(3) . 2_565
O1 Mn2 O6 92.06(14) . 1_545
O1 Mn2 O4 114.84(15) . 1_655
O6 Mn2 O4 94.47(14) 1_545 1_655
O1 Mn2 O2 133.95(14) . .
O6 Mn2 O2 98.54(13) 1_545 .
O4 Mn2 O2 108.84(13) 1_655 .
O1 Mn2 N1 83.59(15) . .
O6 Mn2 N1 170.36(15) 1_545 .
O4 Mn2 N1 79.68(15) 1_655 .
O2 Mn2 N1 90.64(13) . .
C15 N1 C19 115.2(4) . .
C15 N1 Mn2 114.9(3) . .
C19 N1 Mn2 122.1(3) . .
C23 N2 C24 116.3(5) . .
C3 N3 C5 117.2(5) . .
C14 O2 Mn2 103.6(3) . .
C14 O2 Mn1 134.3(3) . .
Mn2 O2 Mn1 106.00(13) . .
C10 O4 Mn2 116.9(3) . 1_455
C10 O5 Mn1 140.9(3) . 1_455
C1 O6 Mn2 117.7(3) . 1_565
C1 O7 Mn1 145.1(3) . 1_565
O6 C1 O7 125.5(5) . .
O6 C1 C2 118.3(4) . .
O7 C1 C2 116.1(4) . .
C3 C2 C4 117.6(5) . .
C3 C2 C1 119.1(5) . .
C4 C2 C1 123.1(5) . .
N3 C3 C2 124.3(5) . .
C2 C4 C6 120.0(5) . .
N3 C5 C6 123.6(5) . .
C5 C6 C4 117.1(4) . .
C5 C6 C7 120.4(5) . .
C4 C6 C7 122.5(4) . .
C8 C7 C13 118.9(4) . .
C8 C7 C6 120.9(4) . .
C13 C7 C6 120.2(4) . .
C7 C8 C9 121.3(4) . .
C11 C9 C8 119.2(4) . .
C11 C9 C10 121.7(4) . .
C8 C9 C10 119.1(4) . .
O4 C10 O5 125.4(5) . .
O4 C10 C9 118.1(4) . .
O5 C10 C9 116.5(4) . .
C9 C11 C12 120.4(4) . .
C13 C12 C11 119.8(4) . .
C13 C12 C14 120.0(4) . .
C11 C12 C14 120.2(4) . .
C12 C13 C7 120.3(4) . .
O3 C14 O2 120.9(4) . .
O3 C14 C12 120.9(4) . .
O2 C14 C12 118.2(4) . .
N1 C15 C16 124.4(5) . .
C15 C16 C17 119.3(5) . .
C18 C17 C16 117.2(5) . .
C18 C17 C20 123.5(5) . .
C16 C17 C20 119.3(5) . .
C17 C18 C19 119.0(5) . .
N1 C19 C18 124.7(5) . .
C21 C20 C22 117.4(5) . .
C21 C20 C17 122.2(5) . .
C22 C20 C17 120.3(5) . .
C24 C21 C20 118.5(5) . .
C23 C22 C20 118.9(5) . .
N2 C23 C22 123.9(5) . .
N2 C24 C21 125.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 2.130(3) 2_465
Mn1 O5 2.130(3) 1_655
Mn1 O7 2.152(3) 2_575
Mn1 O7 2.152(3) 1_545
Mn1 O2 2.219(3) .
Mn1 O2 2.219(3) 2_565
Mn2 O1 2.122(3) .
Mn2 O6 2.128(3) 1_545
Mn2 O4 2.147(3) 1_655
Mn2 O2 2.188(3) .
Mn2 N1 2.316(4) .
N1 C15 1.337(6) .
N1 C19 1.349(6) .
N2 C23 1.328(7) .
N2 C24 1.335(7) .
N3 C3 1.323(7) .
N3 C5 1.346(6) .
O2 C14 1.280(5) .
O3 C14 1.241(5) .
O4 C10 1.256(5) .
O4 Mn2 2.147(3) 1_455
O5 C10 1.257(6) .
O5 Mn1 2.130(3) 1_455
O6 C1 1.254(6) .
O6 Mn2 2.128(3) 1_565
O7 C1 1.257(5) .
O7 Mn1 2.152(3) 1_565
C1 C2 1.505(7) .
C2 C3 1.371(7) .
C2 C4 1.385(6) .
C4 C6 1.390(7) .
C5 C6 1.381(7) .
C6 C7 1.492(6) .
C7 C8 1.381(6) .
C7 C13 1.398(6) .
C8 C9 1.390(6) .
C9 C11 1.384(6) .
C9 C10 1.516(6) .
C11 C12 1.388(6) .
C12 C13 1.387(6) .
C12 C14 1.497(6) .
C15 C16 1.384(7) .
C16 C17 1.397(7) .
C17 C18 1.384(7) .
C17 C20 1.489(7) .
C18 C19 1.386(7) .
C20 C21 1.395(7) .
C20 C22 1.398(7) .
C21 C24 1.379(7) .
C22 C23 1.396(7) .
