#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:53:13 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061974.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_7061974
loop_
_publ_author_name
'Lu, Ying-Bing'
'Lin, Xue-Lian'
'Ai, Jia-Hao'
'Cai, Yu-Zheng'
'Li, Shui-Qing'
'Li, Rong'
'Zhang, Shi-Yong'
'Xie, Yong-Rong'
'Zhu, Shui-Dong'
_publ_section_title
;
 Proton conductivity studies on two non-porous coordination complexes with
 different proton densities
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22088
_journal_page_last               22097
_journal_paper_doi               10.1039/D2NJ04435H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C14 H9 Cu2 N2 Na O12'
_chemical_formula_sum            'C14 H9 Cu2 N2 Na O12'
_chemical_formula_weight         547.30
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2022-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-13 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.846(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.560(2)
_cell_length_b                   9.990(3)
_cell_length_c                   19.214(5)
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5050
_cell_measurement_theta_min      2.0369
_cell_volume                     1642.2(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10074
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8664
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0286P)²+2.7669P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2685
_reflns_number_total             2805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04435h2.cif
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061974--7061975.cif.
;
_cod_original_cell_volume        1642.2(7)
_cod_database_code               7061974
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C10(H10), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30770(4) -1.45907(3) 0.03743(2) 0.02255(11) Uani 1 1 d . . . . .
Cu2 Cu 0.62962(4) -1.53064(3) 0.26875(2) 0.02052(11) Uani 1 1 d . . . . .
Na1 Na 1.10209(14) -1.21834(11) 0.37079(6) 0.0267(3) Uani 1 1 d . . . . .
O1 O 0.1736(3) -1.3666(2) -0.03334(10) 0.0309(5) Uani 1 1 d . . . . .
O1W O 0.7865(3) -1.6272(2) 0.19031(12) 0.0355(5) Uani 1 1 d . . . . .
H1WA H 0.7608 -1.6018 0.1475 0.053 Uiso 1 1 d GR . . . .
H1WB H 0.7722 -1.7146 0.1887 0.053 Uiso 1 1 d GR . . . .
O2 O 0.0430(3) -1.1774(2) -0.05240(11) 0.0348(5) Uani 1 1 d . . . . .
O2W O 1.3535(3) -1.1081(3) 0.37932(13) 0.0472(7) Uani 1 1 d . . . . .
H2WA H 1.3801 -1.0767 0.3381 0.071 Uiso 1 1 d GR . . . .
H2WB H 1.4301 -1.1656 0.3895 0.071 Uiso 1 1 d GR . . . .
O3 O 0.4556(2) -1.48900(18) 0.12297(10) 0.0210(4) Uani 1 1 d . . . . .
O4 O 0.5367(2) -1.38372(19) 0.22009(10) 0.0257(5) Uani 1 1 d . . . . .
O5 O 0.2607(3) -0.9250(2) 0.17335(11) 0.0270(5) Uani 1 1 d . . . . .
H5 H 0.303(5) -0.926(5) 0.212(2) 0.067(15) Uiso 1 1 d . . . . .
O6 O 0.4815(2) -1.69162(19) 0.25160(10) 0.0217(4) Uani 1 1 d . . . . .
O7 O 0.4301(2) -1.89511(19) 0.29287(10) 0.0240(4) Uani 1 1 d . . . . .
O8 O 0.7776(2) -1.40380(19) 0.31624(10) 0.0252(5) Uani 1 1 d . . . . .
O9 O 0.9323(2) -1.3851(2) 0.41101(11) 0.0278(5) Uani 1 1 d . . . . .
O10 O 0.8506(2) -1.86779(19) 0.50529(10) 0.0260(5) Uani 1 1 d . . . . .
N1 N 0.2958(3) -1.2887(2) 0.08022(11) 0.0170(5) Uani 1 1 d . . . . .
N2 N 0.6833(3) -1.6366(2) 0.34667(11) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.1336(3) -1.2459(3) -0.01763(14) 0.0233(6) Uani 1 1 d . . . . .
C2 C 0.2080(3) -1.1940(3) 0.04989(14) 0.0188(6) Uani 1 1 d . . . . .
C3 C 0.1936(3) -1.0695(3) 0.08056(14) 0.0210(6) Uani 1 1 d . . . . .
H3 H 0.1325 -1.0030 0.0595 0.025 Uiso 1 1 calc R . . . .
C4 C 0.2733(3) -1.0465(3) 0.14391(14) 0.0187(6) Uani 1 1 d . . . . .
C5 C 0.3645(3) -1.1475(3) 0.17505(14) 0.0182(6) Uani 1 1 d . . . . .
H5A H 0.4179 -1.1337 0.2174 0.022 Uiso 1 1 calc R . . . .
C6 C 0.3721(3) -1.2678(3) 0.14084(13) 0.0160(5) Uani 1 1 d . . . . .
C7 C 0.4625(3) -1.3903(3) 0.16340(13) 0.0172(6) Uani 1 1 d . . . . .
C8 C 0.5017(3) -1.7863(3) 0.29504(14) 0.0182(6) Uani 1 1 d . . . . .
C9 C 0.6219(3) -1.7589(3) 0.35371(13) 0.0171(5) Uani 1 1 d . . . . .
C10 C 0.6691(3) -1.8404(3) 0.40780(14) 0.0197(6) Uani 1 1 d . . . . .
H10 H 0.6244 -1.9245 0.4130 0.024 Uiso 1 1 calc R . . . .
C11 C 0.7877(3) -1.7946(3) 0.45597(13) 0.0189(6) Uani 1 1 d . . . . .
C12 C 0.8415(3) -1.6618(3) 0.44845(14) 0.0200(6) Uani 1 1 d . . . . .
H12 H 0.9125 -1.6254 0.4808 0.024 Uiso 1 1 calc R . . . .
C13 C 0.7877(3) -1.5877(3) 0.39292(14) 0.0175(5) Uani 1 1 d . . . . .
C14 C 0.8388(3) -1.4470(3) 0.37386(14) 0.0190(6) 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'
Cu Cu 0.3201 1.2651 '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'
Na Na 0.0362 0.0249 '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'
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
_geom_angle_publ_flag
O1 Cu1 Na1 151.25(7) . 2_645 ?
O1 Cu1 O3 160.36(8) . . ?
O3 Cu1 Na1 46.83(5) . 2_645 ?
O10 Cu1 Na1 52.53(6) 4_525 2_645 ?
O10 Cu1 O1 108.62(8) 4_525 . ?
O10 Cu1 O3 90.40(8) 4_525 . ?
O10 Cu1 N1 169.93(9) 4_525 . ?
N1 Cu1 Na1 120.08(7) . 2_645 ?
N1 Cu1 O1 80.85(8) . . ?
N1 Cu1 O3 79.89(8) . . ?
O4 Cu2 O1W 104.42(9) . . ?
O4 Cu2 O6 106.10(8) . . ?
O4 Cu2 O8 89.08(8) . . ?
O6 Cu2 O1W 86.36(8) . . ?
O8 Cu2 O1W 101.17(9) . . ?
O8 Cu2 O6 160.97(8) . . ?
N2 Cu2 O1W 98.94(9) . . ?
N2 Cu2 O4 156.18(10) . . ?
N2 Cu2 O6 79.73(8) . . ?
N2 Cu2 O8 81.83(9) . . ?
O2W Na1 Cu1 53.01(7) . 2_655 ?
O2W Na1 O5 88.43(9) . 2_645 ?
O2W Na1 O6 104.30(9) . 2_655 ?
O2W Na1 O10 70.68(9) . 3_726 ?
O3 Na1 Cu1 39.89(5) 2_655 2_655 ?
O3 Na1 O2W 74.96(9) 2_655 . ?
O3 Na1 O5 155.85(9) 2_655 2_645 ?
O3 Na1 O6 83.53(7) 2_655 2_655 ?
O3 Na1 O9 122.69(9) 2_655 . ?
O3 Na1 O10 69.55(7) 2_655 3_726 ?
O5 Na1 Cu1 137.25(7) 2_645 2_655 ?
O5 Na1 O10 121.70(8) 2_645 3_726 ?
O6 Na1 Cu1 119.76(6) 2_655 2_655 ?
O6 Na1 O5 83.78(7) 2_655 2_645 ?
O6 Na1 O10 153.05(8) 2_655 3_726 ?
O9 Na1 Cu1 121.98(7) . 2_655 ?
O9 Na1 O2W 148.90(9) . . ?
O9 Na1 O5 80.28(8) . 2_645 ?
O9 Na1 O6 103.16(8) . 2_655 ?
O9 Na1 O10 90.77(8) . 3_726 ?
O10 Na1 Cu1 35.72(4) 3_726 2_655 ?
C1 O1 Cu1 115.30(17) . . ?
Cu2 O1W H1WA 111.3 . . ?
Cu2 O1W H1WB 111.1 . . ?
H1WA O1W H1WB 102.8 . . ?
Na1 O2W H2WA 110.7 . . ?
Na1 O2W H2WB 111.7 . . ?
H2WA O2W H2WB 102.5 . . ?
Cu1 O3 Na1 93.28(7) . 2_645 ?
C7 O3 Cu1 113.20(16) . . ?
C7 O3 Na1 137.79(18) . 2_645 ?
C7 O4 Cu2 125.69(17) . . ?
Na1 O5 H5 97(3) 2_655 . ?
C4 O5 Na1 123.38(18) . 2_655 ?
C4 O5 H5 109(4) . . ?
Cu2 O6 Na1 113.34(9) . 2_645 ?
C8 O6 Cu2 113.86(16) . . ?
C8 O6 Na1 125.39(17) . 2_645 ?
C14 O8 Cu2 114.64(17) . . ?
C14 O9 Na1 124.39(18) . . ?
Cu1 O10 Na1 91.75(8) 4_626 3_726 ?
C11 O10 Cu1 132.64(17) . 4_626 ?
C11 O10 Na1 122.70(17) . 3_726 ?
C2 N1 Cu1 119.07(18) . . ?
C2 N1 C6 121.6(2) . . ?
C6 N1 Cu1 119.26(17) . . ?
C9 N2 Cu2 120.55(18) . . ?
C13 N2 Cu2 117.80(18) . . ?
C13 N2 C9 121.6(2) . . ?
O1 C1 C2 114.2(2) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 121.3(2) . . ?
N1 C2 C1 110.3(2) . . ?
N1 C2 C3 120.6(2) . . ?
C3 C2 C1 129.0(2) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(2) . . ?
C4 C3 H3 120.9 . . ?
O5 C4 C3 118.2(2) . . ?
O5 C4 C5 121.5(2) . . ?
C3 C4 C5 120.3(2) . . ?
C4 C5 H5A 121.3 . . ?
C6 C5 C4 117.5(2) . . ?
C6 C5 H5A 121.3 . . ?
N1 C6 C5 121.8(2) . . ?
N1 C6 C7 110.9(2) . . ?
C5 C6 C7 127.3(2) . . ?
O3 C7 C6 116.6(2) . . ?
O4 C7 O3 126.5(2) . . ?
O4 C7 C6 116.9(2) . . ?
O6 C8 C9 115.2(2) . . ?
O7 C8 O6 124.8(2) . . ?
O7 C8 C9 120.0(2) . . ?
N2 C9 C8 110.3(2) . . ?
N2 C9 C10 120.8(2) . . ?
C10 C9 C8 128.9(2) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
O10 C11 C10 124.2(2) . . ?
O10 C11 C12 118.3(2) . . ?
C12 C11 C10 117.5(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.5 . . ?
N2 C13 C12 121.6(2) . . ?
N2 C13 C14 111.7(2) . . ?
C12 C13 C14 126.6(2) . . ?
O8 C14 C13 113.9(2) . . ?
O9 C14 O8 125.1(2) . . ?
O9 C14 C13 121.0(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Na1 3.2136(13) 2_645 ?
Cu1 O1 1.9797(19) . ?
Cu1 O3 2.0642(19) . ?
Cu1 O10 1.8768(19) 4_525 ?
Cu1 N1 1.894(2) . ?
Cu2 O1W 2.266(2) . ?
Cu2 O4 1.9008(19) . ?
Cu2 O6 2.0678(19) . ?
Cu2 O8 1.9919(19) . ?
Cu2 N2 1.879(2) . ?
Na1 Cu1 3.2136(13) 2_655 ?
Na1 O2W 2.418(3) . ?
Na1 O3 2.348(2) 2_655 ?
Na1 O5 2.535(2) 2_645 ?
Na1 O6 2.450(2) 2_655 ?
Na1 O9 2.357(2) . ?
Na1 O10 2.552(2) 3_726 ?
O1 C1 1.293(3) . ?
O1W H1WA 0.8823 . ?
O1W H1WB 0.8824 . ?
O2 C1 1.217(3) . ?
O2W H2WA 0.8878 . ?
O2W H2WB 0.8888 . ?
O3 Na1 2.348(2) 2_645 ?
O3 C7 1.256(3) . ?
O4 C7 1.245(3) . ?
O5 Na1 2.535(2) 2_655 ?
O5 H5 0.82(5) . ?
O5 C4 1.344(3) . ?
O6 Na1 2.450(2) 2_645 ?
O6 C8 1.270(3) . ?
O7 C8 1.248(3) . ?
O8 C14 1.285(3) . ?
O9 C14 1.223(3) . ?
O10 Cu1 1.8768(19) 4_626 ?
O10 Na1 2.552(2) 3_726 ?
O10 C11 1.300(3) . ?
N1 C2 1.331(3) . ?
N1 C6 1.333(3) . ?
N2 C9 1.338(3) . ?
N2 C13 1.333(3) . ?
C1 C2 1.518(4) . ?
C2 C3 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(4) . ?
C4 C5 1.399(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.372(4) . ?
C6 C7 1.504(4) . ?
C8 C9 1.526(4) . ?
C9 C10 1.371(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.427(4) . ?
C11 C12 1.413(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(4) . ?
C13 C14 1.520(4) . ?
