#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:08:52 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/59/7235938.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_7235938
loop_
_publ_author_name
'Wang, Chih-Chieh'
'Yeh, Chang-Tsung'
'Ke, Szu-Yu'
'Cheng, Yi-Ting'
'Yang, Ching-Chun'
'Lee, Gene-Hsiang'
'Chang, Chung-Kai'
'Sheu, Hwo-Shuenn'
_publ_section_title
;
 Assembly of three Nd(iii) 2,6-naphthalenedicarboxylates (ndc2−) 3D
 coordination polymers based on various secondary building units (SBUs):
 structural diversity and gas sorption properties
;
_journal_issue                   112
_journal_name_full               'RSC Advances'
_journal_page_first              92378
_journal_paper_doi               10.1039/C5RA10799G
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C26 H27 N2 Nd O10'
_chemical_formula_weight         671.74
_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
;
2013-10-21 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.6016(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8320(3)
_cell_length_b                   21.3218(7)
_cell_length_c                   13.7949(4)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     2785.35(15)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16365
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.392
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6320
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+10.8928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4850
_reflns_number_total             6320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra10799g2.cif
_cod_data_source_block           ic13611
_cod_depositor_comments
;
The following automatic conversions were performed:

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.

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7235938
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
Nd1 Nd 0.26124(3) 0.015615(13) 0.514856(19) 0.01822(11) Uani 1 1 d .
O1 O 0.1236(4) 0.1025(2) 0.5452(3) 0.0278(9) Uani 1 1 d .
O2 O -0.0982(4) 0.06996(19) 0.5147(3) 0.0295(9) Uani 1 1 d .
O3 O -0.1485(4) 0.39497(19) 0.9391(3) 0.0277(9) Uani 1 1 d .
O4 O 0.0607(4) 0.43800(18) 0.9481(3) 0.0254(8) Uani 1 1 d .
O5 O 0.0890(4) 0.0292(2) 0.3415(3) 0.0285(9) Uani 1 1 d .
O6 O 0.2872(4) -0.0198(2) 0.3465(3) 0.0273(9) Uani 1 1 d .
O7 O 0.2002(4) -0.0125(2) 0.6752(3) 0.0304(9) Uani 1 1 d .
O8 O 0.4484(4) 0.0585(2) 0.6566(3) 0.0284(9) Uani 1 1 d .
C1 C -0.0271(6) 0.1576(3) 0.6226(4) 0.0248(12) Uani 1 1 d .
C2 C -0.1590(7) 0.1613(3) 0.6455(5) 0.0408(16) Uani 1 1 d .
H2 H -0.2326 0.1329 0.6152 0.049 Uiso 1 1 calc R
C3 C -0.1796(7) 0.2049(4) 0.7101(6) 0.052(2) Uani 1 1 d .
H3 H -0.2671 0.2054 0.7270 0.063 Uiso 1 1 calc R
C4 C -0.0768(6) 0.2498(3) 0.7539(4) 0.0311(14) Uani 1 1 d .
C5 C -0.0991(6) 0.2986(3) 0.8185(5) 0.0329(14) Uani 1 1 d .
H5 H -0.1869 0.3005 0.8349 0.040 Uiso 1 1 calc R
C6 C 0.0006(6) 0.3422(3) 0.8574(4) 0.0283(13) Uani 1 1 d .
C7 C 0.1309(7) 0.3395(4) 0.8336(6) 0.058(2) Uani 1 1 d .
H7 H 0.2016 0.3699 0.8604 0.070 Uiso 1 1 calc R
C8 C 0.1562(8) 0.2931(4) 0.7720(7) 0.068(3) Uani 1 1 d .
H8 H 0.2449 0.2918 0.7569 0.081 Uiso 1 1 calc R
C9 C 0.0539(7) 0.2471(3) 0.7305(5) 0.0372(15) Uani 1 1 d .
C10 C 0.0751(7) 0.1994(3) 0.6656(5) 0.0394(16) Uani 1 1 d .
H10 H 0.1642 0.1964 0.6514 0.047 Uiso 1 1 calc R
C11 C 0.0016(6) 0.1060(3) 0.5559(4) 0.0221(11) Uani 1 1 d .
C12 C -0.0310(6) 0.3958(3) 0.9199(4) 0.0220(11) Uani 1 1 d .
C13 C 0.1719(7) -0.0432(4) 0.0334(4) 0.051(2) Uani 1 1 d .
H13 H 0.2305 -0.0658 0.0010 0.061 Uiso 1 1 calc R
C14 C 0.2116(7) -0.0370(4) 0.1350(4) 0.047(2) Uani 1 1 d .
H14 H 0.2982 -0.0547 0.1730 0.057 Uiso 1 1 calc R
C15 C 0.1246(6) -0.0044(3) 0.1845(4) 0.0282(13) Uani 1 1 d .
C16 C 0.0015(6) 0.0210(3) 0.1315(4) 0.0311(14) Uani 1 1 d .
H16 H -0.0558 0.0426 0.1661 0.037 Uiso 1 1 calc R
C17 C -0.0439(6) 0.0162(3) 0.0252(4) 0.0305(13) Uani 1 1 d .
C18 C 0.1691(6) 0.0020(3) 0.2970(4) 0.0267(13) Uani 1 1 d .
O9 O -0.0289(6) 0.3319(3) 0.2551(5) 0.0628(16) Uani 1 1 d D
N1 N 0.0131(7) 0.2295(3) 0.2873(6) 0.063(2) Uani 1 1 d D
C19 C -0.0271(8) 0.2780(4) 0.2258(7) 0.061(2) Uani 1 1 d D
C20 C -0.0671(11) 0.2643(5) 0.1148(7) 0.080(3) Uani 1 1 d D
H29A H -0.1091 0.3018 0.0776 0.119 Uiso 1 1 calc R
H20B H -0.1356 0.2299 0.1001 0.119 Uiso 1 1 calc R
H20C H 0.0174 0.2523 0.0944 0.119 Uiso 1 1 calc R
C21 C 0.0147(11) 0.1652(5) 0.2609(11) 0.107(5) Uani 1 1 d D
H21A H -0.0782 0.1467 0.2558 0.160 Uiso 1 1 calc R
H21B H 0.0865 0.1431 0.3127 0.160 Uiso 1 1 calc R
H21C H 0.0370 0.1615 0.1960 0.160 Uiso 1 1 calc R
C22 C 0.0490(12) 0.2434(6) 0.3956(7) 0.102(4) Uani 1 1 d D
H22A H 0.0515 0.2889 0.4057 0.153 Uiso 1 1 calc R
H22B H 0.1418 0.2256 0.4287 0.153 Uiso 1 1 calc R
H22C H -0.0224 0.2249 0.4248 0.153 Uiso 1 1 calc R
O10 O 0.2047(16) 0.0794(8) 0.8172(11) 0.227(7) Uiso 1 1 d D
N2 N 0.2758(13) 0.1237(6) 0.9686(9) 0.132(4) Uiso 1 1 d D
C23 C 0.2898(16) 0.0861(7) 0.8947(10) 0.129(5) Uiso 1 1 d D
C24 C 0.384(2) 0.0334(9) 0.8906(16) 0.200 Uiso 1 1 d D
H24A H 0.3543 -0.0037 0.9216 0.300 Uiso 1 1 calc R
H24B H 0.4811 0.0445 0.9272 0.300 Uiso 1 1 calc R
H24C H 0.3801 0.0242 0.8203 0.300 Uiso 1 1 calc R
C25 C 0.1416(17) 0.1520(10) 0.9681(15) 0.200 Uiso 1 1 d D
H25A H 0.0680 0.1361 0.9104 0.300 Uiso 1 1 calc R
H25B H 0.1485 0.1976 0.9628 0.300 Uiso 1 1 calc R
H25C H 0.1176 0.1413 1.0306 0.300 Uiso 1 1 calc R
C26 C 0.3932(18) 0.1137(10) 1.0542(13) 0.200 Uiso 1 1 d D
H26A H 0.4568 0.0825 1.0376 0.300 Uiso 1 1 calc R
H26B H 0.3593 0.0983 1.1105 0.300 Uiso 1 1 calc R
H26C H 0.4441 0.1532 1.0732 0.300 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'
Nd Nd -0.1943 3.0179 '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
O4 Nd1 O2 85.77(15) 2_546 3_556
O4 Nd1 O1 157.53(13) 2_546 .
O2 Nd1 O1 103.62(14) 3_556 .
O4 Nd1 O3 107.73(13) 2_546 4_665
O2 Nd1 O3 145.44(13) 3_556 4_665
O1 Nd1 O3 76.08(14) . 4_665
O4 Nd1 O8 74.77(13) 2_546 .
O2 Nd1 O8 137.72(13) 3_556 .
O1 Nd1 O8 84.92(13) . .
O3 Nd1 O8 76.81(13) 4_665 .
O4 Nd1 O7 88.92(13) 2_546 .
O2 Nd1 O7 70.15(13) 3_556 .
O1 Nd1 O7 75.60(14) . .
O3 Nd1 O7 139.42(14) 4_665 .
O8 Nd1 O7 72.28(13) . .
O4 Nd1 O6 74.72(12) 2_546 .
O2 Nd1 O6 80.97(13) 3_556 .
O1 Nd1 O6 126.48(13) . .
O3 Nd1 O6 72.69(14) 4_665 .
O8 Nd1 O6 126.99(12) . .
O7 Nd1 O6 147.81(14) . .
O4 Nd1 O5 123.33(12) 2_546 .
O2 Nd1 O5 71.38(14) 3_556 .
O1 Nd1 O5 79.13(13) . .
O3 Nd1 O5 74.74(13) 4_665 .
O8 Nd1 O5 149.97(14) . .
O7 Nd1 O5 126.64(13) . .
O6 Nd1 O5 51.37(12) . .
O4 Nd1 C18 99.21(15) 2_546 .
O2 Nd1 C18 74.87(15) 3_556 .
O1 Nd1 C18 102.93(15) . .
O3 Nd1 C18 71.67(15) 4_665 .
O8 Nd1 C18 144.35(14) . .
O7 Nd1 C18 143.36(15) . .
O6 Nd1 C18 25.71(14) . .
O5 Nd1 C18 25.66(14) . .
C11 O1 Nd1 132.2(4) . .
C11 O2 Nd1 162.0(4) . 3_556
C12 O3 Nd1 122.6(3) . 4_566
C12 O4 Nd1 174.1(4) . 2_556
C18 O5 Nd1 93.4(3) . .
C18 O6 Nd1 94.7(3) . .
C10 C1 C2 118.8(5) . .
C10 C1 C11 120.5(5) . .
C2 C1 C11 120.6(5) . .
C3 C2 C1 119.8(6) . .
C2 C3 C4 122.6(6) . .
C3 C4 C9 118.0(6) . .
C3 C4 C5 123.5(5) . .
C9 C4 C5 118.5(6) . .
C6 C5 C4 122.1(5) . .
C5 C6 C7 119.2(5) . .
C5 C6 C12 120.4(5) . .
C7 C6 C12 120.3(5) . .
C8 C7 C6 120.2(6) . .
C7 C8 C9 121.6(6) . .
C4 C9 C10 118.4(6) . .
C4 C9 C8 118.3(6) . .
C10 C9 C8 123.3(6) . .
C1 C10 C9 122.3(6) . .
O1 C11 O2 124.7(5) . .
O1 C11 C1 117.3(5) . .
O2 C11 C1 118.0(5) . .
O3 C12 O4 124.6(5) . .
O3 C12 C6 116.9(5) . .
O4 C12 C6 118.4(5) . .
C14 C13 C17 120.9(6) . 3
C13 C14 C15 120.3(6) . .
C16 C15 C14 120.5(5) . .
C16 C15 C18 119.6(5) . .
C14 C15 C18 119.9(5) . .
C15 C16 C17 121.3(5) . .
C16 C17 C13 122.9(5) . 3
C16 C17 C17 118.4(7) . 3
C13 C17 C17 118.6(6) 3 3
O5 C18 O6 120.5(5) . .
O5 C18 C15 119.9(5) . .
O6 C18 C15 119.6(5) . .
O5 C18 Nd1 60.9(3) . .
O6 C18 Nd1 59.6(3) . .
C15 C18 Nd1 178.7(4) . .
C19 N1 C21 127.6(9) . .
C19 N1 C22 116.1(8) . .
C21 N1 C22 116.1(9) . .
O9 C19 N1 123.4(9) . .
O9 C19 C20 119.8(8) . .
N1 C19 C20 116.8(9) . .
C23 N2 C26 108.3(13) . .
C23 N2 C25 121.9(13) . .
C26 N2 C25 126.8(14) . .
O10 C23 N2 125.0(15) . .
O10 C23 C24 100.1(14) . .
N2 C23 C24 133.4(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.363(4) 2_546
Nd1 O2 2.390(4) 3_556
Nd1 O1 2.396(4) .
Nd1 O3 2.452(4) 4_665
Nd1 O8 2.472(4) .
Nd1 O7 2.515(4) .
Nd1 O6 2.519(4) .
Nd1 O5 2.548(4) .
Nd1 C18 2.910(5) .
O1 C11 1.249(6) .
O2 C11 1.255(7) .
O2 Nd1 2.390(4) 3_556
O3 C12 1.253(6) .
O3 Nd1 2.452(4) 4_566
O4 C12 1.259(7) .
O4 Nd1 2.363(4) 2_556
O5 C18 1.263(7) .
O6 C18 1.267(7) .
C1 C10 1.354(8) .
C1 C2 1.417(8) .
C1 C11 1.510(7) .
C2 C3 1.340(9) .
C3 C4 1.406(9) .
C4 C9 1.407(9) .
C4 C5 1.425(8) .
C5 C6 1.353(8) .
C6 C7 1.406(9) .
C6 C12 1.513(7) .
C7 C8 1.370(10) .
C8 C9 1.410(9) .
C9 C10 1.408(9) .
C13 C14 1.356(8) .
C13 C17 1.422(9) 3
C14 C15 1.412(9) .
C15 C16 1.348(8) .
C15 C18 1.501(7) .
C16 C17 1.418(8) .
C17 C13 1.422(9) 3
C17 C17 1.424(11) 3
O9 C19 1.221(10) .
N1 C19 1.328(10) .
N1 C21 1.418(11) .
N1 C22 1.471(11) .
C19 C20 1.503(11) .
O10 C23 1.176(8) .
N2 C23 1.333(11) .
N2 C26 1.428(12) .
N2 C25 1.449(12) .
C23 C24 1.467(13) .
