#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:11:29 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233568 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/90/4349076.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_4349076
loop_
_publ_author_name
'Zhao, Shu-Na'
'Wu, Lan-Lan'
'Feng, Jing'
'Song, Shu-Yan'
'Zhang, Hong-Jie'
_publ_section_title
;
 An ideal detector composed of a 3D Gd-based coordination polymer for DNA
 and Hg2+ ion
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              376
_journal_paper_doi               10.1039/C5QI00252D
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C11 H6 Gd N3 O6'
_chemical_formula_weight         433.44
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2015-09-09 deposited with the CCDC.
2015-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.125(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7512(12)
_cell_length_b                   8.0176(13)
_cell_length_c                   18.399(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1136.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5647
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    5.870
_exptl_absorpt_correction_T_max  0.285
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0258
_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)+(0.0187P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                1667
_reflns_number_total             2021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qi00252d2.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4349076
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
C1 C 0.2197(6) -0.3630(6) 0.1094(3) 0.0156(11) Uani 1 1 d .
C2 C 0.2060(6) -0.4090(6) 0.0301(3) 0.0166(11) Uani 1 1 d .
C3 C 0.1143(6) -0.3032(6) -0.0199(3) 0.0200(12) Uani 1 1 d .
H3 H 0.0703 -0.2030 -0.0043 0.024 Uiso 1 1 calc R
C4 C 0.0888(6) -0.3476(6) -0.0930(3) 0.0190(12) Uani 1 1 d .
C5 C 0.1618(6) -0.4948(6) -0.1166(3) 0.0204(12) Uani 1 1 d .
H5 H 0.1485 -0.5230 -0.1659 0.025 Uiso 1 1 calc R
C6 C 0.2526(6) -0.5968(6) -0.0670(3) 0.0179(11) Uani 1 1 d .
C7 C 0.2762(6) -0.5563(6) 0.0070(3) 0.0228(12) Uani 1 1 d .
H7 H 0.3380 -0.6270 0.0403 0.027 Uiso 1 1 calc R
C8 C 0.3425(8) -0.8973(7) -0.0572(3) 0.0371(16) Uani 1 1 d .
H9 H 0.2941 -0.9243 -0.0146 0.045 Uiso 1 1 calc R
C9 C 0.4101(6) -0.7656(7) -0.1507(3) 0.0240(13) Uani 1 1 d .
H10 H 0.4165 -0.6835 -0.1860 0.029 Uiso 1 1 calc R
C10 C -0.0299(7) -0.2435(6) -0.1453(3) 0.0196(12) Uani 1 1 d .
C11 C -0.0491(7) -0.2076(7) 0.2679(3) 0.0269(13) Uani 1 1 d .
H12 H -0.1422 -0.2581 0.2872 0.032 Uiso 1 1 calc R
N1 N 0.3274(5) -0.7478(5) -0.0907(2) 0.0210(10) Uani 1 1 d .
N2 N 0.4354(7) -0.9997(5) -0.0930(3) 0.0370(13) Uani 1 1 d .
N3 N 0.4807(5) -0.9141(5) -0.1532(2) 0.0245(11) Uani 1 1 d .
O1 O 0.1749(5) -0.2183(4) 0.12436(18) 0.0258(9) Uani 1 1 d .
O2 O 0.2748(4) -0.4716(4) 0.15582(17) 0.0201(8) Uani 1 1 d .
O3 O -0.1014(5) -0.1200(5) -0.12001(19) 0.0305(9) Uani 1 1 d .
O4 O -0.0527(4) -0.2848(4) -0.21220(17) 0.0227(8) Uani 1 1 d .
O5 O -0.0674(4) -0.0660(4) 0.2423(2) 0.0292(9) Uani 1 1 d .
O6 O 0.4080(4) 0.2137(4) 0.23122(19) 0.0253(9) Uani 1 1 d .
Gd Gd 0.24627(3) -0.03316(3) 0.219856(13) 0.01578(9) 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 0.0033 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'
Gd Gd -0.1653 3.9035 '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 C1 O2 124.9(5) . .
O1 C1 C2 116.8(4) . .
O2 C1 C2 118.2(4) . .
C7 C2 C3 120.4(5) . .
C7 C2 C1 121.3(4) . .
C3 C2 C1 118.2(4) . .
C4 C3 C2 119.8(5) . .
C3 C4 C5 119.8(5) . .
C3 C4 C10 119.4(5) . .
C5 C4 C10 120.6(5) . .
C6 C5 C4 119.7(5) . .
C5 C6 C7 121.3(5) . .
C5 C6 N1 120.0(5) . .
C7 C6 N1 118.8(4) . .
C2 C7 C6 119.0(5) . .
N2 C8 N1 110.6(5) . .
N3 C9 N1 111.2(5) . .
O3 C10 O4 123.2(5) . .
O3 C10 C4 117.7(4) . .
O4 C10 C4 119.1(5) . .
O3 C10 Gd 48.7(2) . 3
O4 C10 Gd 74.8(3) . 3
C4 C10 Gd 165.1(4) . 3
O5 C11 O6 122.1(5) . 2_545
O5 C11 Gd 60.1(3) . .
O6 C11 Gd 62.2(3) 2_545 .
C9 N1 C8 104.8(4) . .
C9 N1 C6 125.9(4) . .
C8 N1 C6 129.1(4) . .
C8 N2 N3 107.0(5) . .
C9 N3 N2 106.3(4) . .
C9 N3 Gd 121.9(3) . 3_645
N2 N3 Gd 126.1(3) . 3_645
C1 O1 Gd 135.3(3) . .
C1 O2 Gd 138.2(3) . 2_545
C10 O3 Gd 108.2(3) . 3
C10 O4 Gd 133.1(3) . 4
C11 O5 Gd 94.9(3) . .
C11 O6 Gd 151.6(3) 2 .
C11 O6 Gd 92.0(3) 2 2
Gd O6 Gd 115.79(13) . 2
O1 Gd O6 133.67(12) . .
O1 Gd O2 146.18(12) . 2
O6 Gd O2 80.13(11) . 2
O1 Gd O3 72.07(12) . 3
O6 Gd O3 80.63(12) . 3
O2 Gd O3 124.18(12) 2 3
O1 Gd O4 95.44(12) . 4_656
O6 Gd O4 99.02(12) . 4_656
O2 Gd O4 74.32(11) 2 4_656
O3 Gd O4 160.68(12) 3 4_656
O1 Gd O5 84.34(12) . .
O6 Gd O5 126.15(12) . .
O2 Gd O5 72.28(12) 2 .
O3 Gd O5 78.32(13) 3 .
O4 Gd O5 115.90(12) 4_656 .
O1 Gd O6 71.18(12) . 2_545
O6 Gd O6 154.49(3) . 2_545
O2 Gd O6 75.09(11) 2 2_545
O3 Gd O6 118.56(12) 3 2_545
O4 Gd O6 68.63(12) 4_656 2_545
O5 Gd O6 50.73(11) . 2_545
O1 Gd N3 71.21(13) . 3_645
O6 Gd N3 73.96(13) . 3_645
O2 Gd N3 129.56(12) 2 3_645
O3 Gd N3 93.46(13) 3 3_645
O4 Gd N3 68.16(13) 4_656 3_645
O5 Gd N3 155.55(13) . 3_645
O6 Gd N3 118.12(12) 2_545 3_645
O1 Gd C11 77.89(14) . .
O6 Gd C11 144.42(13) . .
O2 Gd C11 70.56(13) 2 .
O3 Gd C11 99.26(14) 3 .
O4 Gd C11 92.18(14) 4_656 .
O5 Gd C11 25.03(13) . .
O6 Gd C11 25.77(12) 2_545 .
N3 Gd C11 140.96(15) 3_645 .
O1 Gd C10 92.86(13) . 3
O6 Gd C10 71.68(13) . 3
O2 Gd C10 101.18(13) 2 3
O3 Gd C10 23.12(12) 3 3
O4 Gd C10 170.41(12) 4_656 3
O5 Gd C10 69.69(12) . 3
O6 Gd C10 118.89(12) 2_545 3
N3 Gd C10 110.29(14) 3_645 3
C11 Gd C10 94.26(15) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.250(6) .
C1 O2 1.263(6) .
C1 C2 1.497(7) .
C2 C7 1.387(7) .
C2 C3 1.389(7) .
C3 C4 1.385(7) .
C4 C5 1.398(7) .
C4 C10 1.510(7) .
C5 C6 1.365(7) .
C6 C7 1.391(7) .
C6 N1 1.430(6) .
C8 N2 1.315(7) .
C8 N1 1.348(7) .
C9 N3 1.313(6) .
C9 N1 1.342(6) .
C10 O3 1.248(6) .
C10 O4 1.269(6) .
C10 Gd 3.020(5) 3
C11 O5 1.231(6) .
C11 O6 1.262(6) 2_545
C11 Gd 2.900(6) .
N2 N3 1.379(6) .
N3 Gd 2.592(4) 3_645
O1 Gd 2.322(3) .
O2 Gd 2.363(3) 2_545
O3 Gd 2.388(3) 3
O4 Gd 2.389(3) 4
O5 Gd 2.524(4) .
O6 C11 1.262(6) 2
O6 Gd 2.340(3) .
O6 Gd 2.567(3) 2
Gd O2 2.363(3) 2
Gd O3 2.388(3) 3
Gd O4 2.389(3) 4_656
Gd O6 2.567(3) 2_545
Gd N3 2.592(4) 3_645
Gd C10 3.020(5) 3
