#------------------------------------------------------------------------------
#$Date: 2021-01-06 05:05:42 +0200 (Wed, 06 Jan 2021) $
#$Revision: 260552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060242.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_7060242
loop_
_publ_author_name
'Lemes, Maykon Alves'
'do Nascimento Neto, José Antônio'
'Fernandes Guimarães, Freddy'
'Maia, Lauro June Queiroz'
'de Santana, Ricardo Costa'
'Terra Martins, Felipe'
_publ_section_title
;
 Secondary ligands and the intramolecular hydrogen bonds drive
 photoluminescence quantum yields from aminopyrazine coordination polymers
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20259
_journal_page_last               20266
_journal_paper_doi               10.1039/D0NJ04558F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C4 H17 N5 O12 Zn'
_chemical_formula_weight         392.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                64.685(3)
_cell_angle_beta                 84.284(3)
_cell_angle_gamma                86.291(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0956(5)
_cell_length_b                   7.2718(5)
_cell_length_c                   7.8386(5)
_cell_measurement_reflns_used    2514
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.769
_cell_measurement_theta_min      2.884
_cell_volume                     363.69(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2514
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.769
_diffrn_reflns_theta_min         2.884
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       block
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1143P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1291
_reflns_number_total             1346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04558f1.cif
_cod_data_source_block           compd_2
_cod_database_code               7060242
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_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
Zn1 Zn 0.0000 0.0000 0.5000 0.0259(3) Uani 1 2 d S . P . .
O1W O 0.2493(4) 0.0521(4) 0.3316(4) 0.0362(6) Uani 1 1 d . . . . .
H1W H 0.2451 0.1378 0.2165 0.054 Uiso 1 1 d R U . . .
H2W H 0.3292 0.0925 0.3814 0.054 Uiso 1 1 d R U . . .
O2W O -0.1561(4) 0.1152(4) 0.2560(4) 0.0350(6) Uani 1 1 d . . . . .
H3W H -0.2254 0.1877 0.2994 0.053 Uiso 1 1 d R U . . .
H4W H -0.1881 0.0415 0.2041 0.053 Uiso 1 1 d R U . . .
O3W O -0.4768(4) 0.2867(5) 0.3455(4) 0.0400(7) Uani 1 1 d . . . . .
H5W H -0.5096 0.2846 0.4536 0.060 Uiso 1 1 d R U . . .
H6W H -0.5263 0.3951 0.2657 0.060 Uiso 1 1 d R U . . .
O3 O 0.2569(5) 0.0845(6) 0.9625(5) 0.0567(9) Uani 1 1 d . . . . .
N1 N -0.0102(4) 0.3133(5) 0.4891(5) 0.0298(7) Uani 1 1 d . . . . .
N2 N 0.3665(6) 0.2274(6) 0.8665(5) 0.0434(9) Uani 1 1 d . . . . .
C1 C 0.0478(5) 0.4826(6) 0.3359(6) 0.0321(8) Uani 1 1 d . . . . .
H1 H 0.0809 0.4766 0.2205 0.038 Uiso 0.5 1 d R U P A 1
O2 O 0.4363(7) 0.3201(6) 0.9445(6) 0.0747(12) Uani 1 1 d . . . . .
C2 C -0.0569(6) 0.3335(6) 0.6497(6) 0.0330(8) Uani 1 1 d . . . . .
H2 H -0.0974 0.2194 0.7570 0.040 Uiso 1 1 calc R U . . .
O1 O 0.3953(7) 0.2771(7) 0.6973(5) 0.0761(13) Uani 1 1 d . . . . .
N3 N 0.0791(12) 0.4860(11) 0.1598(10) 0.0435(18) Uani 0.5 1 d . . P B 2
H3A H 0.0621 0.3785 0.1439 0.052 Uiso 0.5 1 calc R U P B 2
H3B H 0.1160 0.5957 0.0647 0.052 Uiso 0.5 1 calc R U P B 2
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'
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'
Zn Zn 0.2839 1.4301 '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'
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
O1W Zn1 O1W 180.0 . 2_556 ?
O1W Zn1 O2W 89.69(11) . 2_556 ?
O1W Zn1 O2W 90.31(11) 2_556 2_556 ?
O1W Zn1 O2W 90.31(11) . . ?
O1W Zn1 O2W 89.69(11) 2_556 . ?
O2W Zn1 O2W 180.0 2_556 . ?
O1W Zn1 N1 87.53(11) . 2_556 ?
O1W Zn1 N1 92.47(11) 2_556 2_556 ?
O2W Zn1 N1 88.63(11) 2_556 2_556 ?
O2W Zn1 N1 91.37(11) . 2_556 ?
O1W Zn1 N1 92.47(11) . . ?
O1W Zn1 N1 87.53(11) 2_556 . ?
O2W Zn1 N1 91.37(11) 2_556 . ?
O2W Zn1 N1 88.63(11) . . ?
N1 Zn1 N1 180.0 2_556 . ?
C2 N1 C1 116.7(3) . . ?
C2 N1 Zn1 118.2(3) . . ?
C1 N1 Zn1 124.6(2) . . ?
O1 N2 O2 121.5(4) . . ?
O1 N2 O3 119.1(4) . . ?
O2 N2 O3 119.3(4) . . ?
N1 C1 N3 121.9(4) . . ?
N1 C1 C2 120.1(3) . 2_566 ?
N3 C1 C2 117.6(4) . 2_566 ?
N1 C2 C1 123.2(4) . 2_566 ?
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
Zn1 O1W 2.052(3) . ?
Zn1 O1W 2.052(3) 2_556 ?
Zn1 O2W 2.126(3) 2_556 ?
Zn1 O2W 2.126(3) . ?
Zn1 N1 2.240(3) 2_556 ?
Zn1 N1 2.240(3) . ?
O3 N2 1.253(5) . ?
N1 C2 1.335(5) . ?
N1 C1 1.353(5) . ?
N2 O1 1.216(5) . ?
N2 O2 1.237(5) . ?
C1 N3 1.366(8) . ?
C1 C2 1.396(5) 2_566 ?
C2 C1 1.396(5) 2_566 ?
