#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:45:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/63/7236340.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_7236340
loop_
_publ_author_name
'Jeoung, Sungeun'
'Sahgong, Sun Hye'
'Kim, Jae Hyung'
'Hwang, Soo Min'
'Kim, Youngsik'
'Moon, Hoi Ri'
_publ_section_title
;
 Upcycling of nonporous coordination polymers: controllable-conversion
 toward porosity-tuned N-doped carbons and their electrocatalytic activity
 in seawater batteries
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              13468
_journal_paper_doi               10.1039/C6TA05102B
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C19 H13 N3 O4 Zn'
_chemical_formula_sum            'C19 H13 N3 O4 Zn'
_chemical_formula_weight         412.69
_chemical_name_common            ZnBDCazo
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-19 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.076(2)
_cell_length_b                   10.117(2)
_cell_length_c                   15.042(3)
_cell_measurement_reflns_used    14904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.332
_cell_measurement_theta_min      1.784
_cell_volume                     1710.9(7)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13700
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.332
_diffrn_reflns_theta_min         1.784
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method self-assembly
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.345
_refine_ls_extinction_coef       0.090(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0879P)²+0.3262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5189
_reflns_number_total             5565
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ta05102b2.cif
_cod_data_source_block           ZnBDCazo
_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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236340
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C8 C 0.93233(12) -0.09293(15) 0.52608(10) 0.0095(2) Uani 1 1 d . .
H8 H 0.8864 -0.1567 0.5438 0.011 Uiso 1 1 calc R U
C4 C 0.57090(12) 0.43292(13) 0.58241(9) 0.0067(2) Uani 1 1 d . .
H4 H 0.6190 0.3870 0.6382 0.008 Uiso 1 1 calc R U
O2 O 0.56334(9) 0.15385(10) 0.57261(7) 0.00890(19) Uani 1 1 d . .
C2 C 0.51340(11) 0.36363(13) 0.49744(8) 0.0054(2) Uani 1 1 d . .
C7 C 0.94500(12) 0.08676(15) 0.42481(10) 0.0100(2) Uani 1 1 d . .
H7 H 0.9078 0.1457 0.3733 0.012 Uiso 1 1 calc R U
Zn1 Zn 0.52088(2) -0.01755(2) 0.38027(2) 0.00486(9) Uani 1 1 d . .
O1 O 0.49470(9) 0.16429(10) 0.41275(7) 0.00930(19) Uani 1 1 d . .
O3 O 0.68445(9) -0.07798(11) 0.43904(8) 0.0112(2) Uani 1 1 d . .
O4 O 0.69580(10) 0.06295(12) 0.32935(8) 0.0150(2) Uani 1 1 d . .
N1 N 0.41101(11) -0.01920(11) 0.24285(9) 0.0063(2) Uani 1 1 d . .
N2 N 0.14181(13) -0.00532(14) -0.03012(10) 0.0114(2) Uani 1 1 d . .
N3 N 0.09918(12) -0.11612(14) -0.06151(9) 0.0133(2) Uani 1 1 d . .
C1 C 0.52489(11) 0.21681(13) 0.49444(9) 0.0058(2) Uani 1 1 d . .
C3 C 0.44259(12) 0.43112(13) 0.41515(9) 0.0069(2) Uani 1 1 d . .
H3 H 0.4037 0.3838 0.3576 0.008 Uiso 1 1 calc R U
C5 C 0.74398(13) -0.00623(14) 0.40106(11) 0.0090(2) Uani 1 1 d . .
C6 C 0.87673(13) -0.00579(15) 0.45110(11) 0.0079(2) Uani 1 1 d . .
C9 C 0.35989(12) -0.13241(14) 0.19950(9) 0.0080(2) Uani 1 1 d . .
H9 H 0.3843 -0.2135 0.2328 0.010 Uiso 1 1 calc R U
C10 C 0.27376(12) -0.13529(14) 0.10896(9) 0.0088(2) Uani 1 1 d . .
H10 H 0.2402 -0.2167 0.0801 0.011 Uiso 1 1 calc R U
C11 C 0.23694(14) -0.01583(14) 0.06062(10) 0.0077(2) Uani 1 1 d . .
C12 C 0.29095(12) 0.10134(14) 0.10350(9) 0.0091(2) Uani 1 1 d . .
H12 H 0.2692 0.1835 0.0713 0.011 Uiso 1 1 calc R U
C13 C 0.37728(12) 0.09482(14) 0.19436(9) 0.0085(2) Uani 1 1 d . .
H13 H 0.4144 0.1745 0.2238 0.010 Uiso 1 1 calc R U
C14 C -0.00039(13) -0.11487(16) -0.14865(10) 0.0128(3) Uani 1 1 d . .
C15 C -0.04351(14) -0.24002(19) -0.18299(11) 0.0175(3) Uani 1 1 d . .
H15 H -0.0055 -0.3170 -0.1495 0.021 Uiso 1 1 calc R U
C16 C -0.14293(15) -0.2509(2) -0.26699(12) 0.0230(4) Uani 1 1 d . .
H16 H -0.1733 -0.3355 -0.2911 0.028 Uiso 1 1 calc R U
C17 C -0.19728(14) -0.1377(2) -0.31512(11) 0.0237(4) Uani 1 1 d . .
H17 H -0.2650 -0.1453 -0.3724 0.028 Uiso 1 1 calc R U
C18 C -0.15382(17) -0.0132(2) -0.28056(14) 0.0217(4) Uani 1 1 d . .
H18 H -0.1920 0.0634 -0.3145 0.026 Uiso 1 1 calc R U
C19 C -0.05510(16) -0.00002(19) -0.19681(13) 0.0159(3) Uani 1 1 d . .
H19 H -0.0254 0.0849 -0.1728 0.019 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 '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
C7 C8 C6 120.30(13) 3_756 .
C7 C8 H8 119.9 3_756 .
C6 C8 H8 119.9 . .
C3 C4 C2 119.79(11) 3_666 .
C3 C4 H4 120.1 3_666 .
C2 C4 H4 120.1 . .
C1 O2 Zn1 128.08(9) . 3_656
C3 C2 C4 120.18(12) . .
C3 C2 C1 119.48(11) . .
C4 C2 C1 120.33(11) . .
C8 C7 C6 120.17(13) 3_756 .
C8 C7 H7 119.9 3_756 .
C6 C7 H7 119.9 . .
O3 Zn1 O1 114.30(5) . .
O3 Zn1 O2 100.75(5) . 3_656
O1 Zn1 O2 114.32(5) . 3_656
O3 Zn1 N1 130.18(5) . .
O1 Zn1 N1 99.12(4) . .
O2 Zn1 N1 97.43(5) 3_656 .
C1 O1 Zn1 128.44(9) . .
C5 O3 Zn1 105.01(9) . .
C13 N1 C9 118.07(12) . .
C13 N1 Zn1 120.42(9) . .
C9 N1 Zn1 121.19(9) . .
N3 N2 C11 111.68(13) . .
N2 N3 C14 115.70(13) . .
O1 C1 O2 124.66(13) . .
O1 C1 C2 116.76(11) . .
O2 C1 C2 118.58(11) . .
C4 C3 C2 120.02(11) 3_666 .
C4 C3 H3 120.0 3_666 .
C2 C3 H3 120.0 . .
O4 C5 O3 122.84(14) . .
O4 C5 C6 120.73(14) . .
O3 C5 C6 116.38(13) . .
C8 C6 C7 119.53(13) . .
C8 C6 C5 120.92(13) . .
C7 C6 C5 119.50(13) . .
N1 C9 C10 122.79(13) . .
N1 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C9 C10 C11 118.53(13) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C12 C11 C10 119.29(14) . .
C12 C11 N2 117.09(12) . .
C10 C11 N2 123.56(13) . .
C13 C12 C11 118.22(13) . .
C13 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
N1 C13 C12 123.05(13) . .
N1 C13 H13 118.5 . .
C12 C13 H13 118.5 . .
C15 C14 C19 121.32(15) . .
C15 C14 N3 114.21(14) . .
C19 C14 N3 124.45(15) . .
C16 C15 C14 119.27(17) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C17 C16 C15 119.73(18) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 120.74(15) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 120.52(18) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C14 118.42(18) . .
C18 C19 H19 120.8 . .
C14 C19 H19 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C8 C7 1.3947(19) 3_756
C8 C6 1.395(2) .
C8 H8 0.9500 .
C4 C3 1.3873(18) 3_666
C4 C2 1.3997(17) .
C4 H4 0.9500 .
O2 C1 1.2669(16) .
O2 Zn1 1.9911(11) 3_656
C2 C3 1.3988(18) .
C2 C1 1.4941(18) .
C7 C8 1.3947(19) 3_756
C7 C6 1.397(2) .
C7 H7 0.9500 .
Zn1 O3 1.9448(11) .
Zn1 O1 1.9586(11) .
Zn1 O2 1.9911(11) 3_656
Zn1 N1 2.0078(14) .
O1 C1 1.2641(15) .
O3 C5 1.2922(19) .
O4 C5 1.2384(19) .
N1 C13 1.3460(18) .
N1 C9 1.3506(17) .
N2 N3 1.2517(19) .
N2 C11 1.432(2) .
N3 C14 1.4190(17) .
C3 C4 1.3873(18) 3_666
C3 H3 0.9500 .
C5 C6 1.502(2) .
C9 C10 1.3796(18) .
C9 H9 0.9500 .
C10 C11 1.3968(19) .
C10 H10 0.9500 .
C11 C12 1.3926(19) .
C12 C13 1.3852(18) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.394(2) .
C14 C19 1.401(2) .
C15 C16 1.394(2) .
C15 H15 0.9500 .
C16 C17 1.385(3) .
C16 H16 0.9500 .
C17 C18 1.391(3) .
C17 H17 0.9500 .
C18 C19 1.389(3) .
C18 H18 0.9500 .
C19 H19 0.9500 .
