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#$Date: 2022-05-18 11:12:06 +0300 (Wed, 18 May 2022) $
#$Revision: 275510 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/52/8105287.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_8105287
loop_
_publ_author_name
'Li, Ting'
'Xing, Zheng'
_publ_section_title
;
 Crystal structure of
 catena-poly[diaqua-bis(μ2-5,5′-(1H-imidazole-4,5-diyl)bis(tetrazol-2-ido)-κ4
 N,N′:N′′,N′′′)magnesium],
 C10H8N20O2Mg
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              787
_journal_page_last               788
_journal_paper_doi               10.1515/ncrs-2020-0006
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C2.5 H3 Mg0.5 N5 O'
_chemical_formula_sum            'C2.5 H3 Mg0.5 N5 O'
_chemical_formula_weight         131.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4217(8)
_cell_length_b                   7.3444(6)
_cell_length_c                   10.6063(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      2.523
_cell_volume                     967.61(12)
_computing_cell_refinement       'Bruker SMART [1]'
_computing_data_collection       'Bruker SMART [1]'
_computing_data_reduction        'Bruker SMART [1]'
_computing_molecular_graphics    'SHELXS (Sheldrick, 2015)[2]'
_computing_publication_material  'Olex2 (Dolomanov, 2009)[4]'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)[3]'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)[3]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           graphite
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4356
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        1.000
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.523
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'grayish white'
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   1.000
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0411
_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)+(0.0673P)²+0.5295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                809
_reflns_number_total
;932 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0006_suppl.cif
_cod_data_source_block           aaaa
_cod_original_formula_sum        'C2.50 H3 Mg0.50 N5 O'
_cod_database_code               8105287
_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.
;
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
1. Others
 Fixed U12: Mg1(0) N1(0) N6(0) N2(0) N5(0) N4(0) N8(0) N10(0) N9(0) C4(0)
 C5(0) C1(0) N7(0) N3(0) C2(0) C3(0)
 Fixed U23: Mg1(0) N1(0) N6(0) N2(0) N5(0) N4(0) N8(0) N10(0) N9(0) C4(0)
 C5(0) C1(0) N7(0) N3(0) C2(0) C3(0)
 Fixed Uiso: H1A(0.051) H1B(0.051) H10(0.057) H3(0.052)
 Fixed X: H1A(0.59719) H1B(0.66409) H10(0.95385) H3(1.113381)
 Fixed Y: Mg1(0.75) H1A(0.434819) H1B(0.42571) N1(0.75) N6(0.75) N2(0.75)
 N5(0.75) N4(0.75) N8(0.75) N10(0.75) H10(0.75) N9(0.75) C4(0.75) C5(0.75)
 C1(0.75) N7(0.75) N3(0.75) C2(0.75) C3(0.75) H3(0.75)
 Fixed Z: H1A(0.390381) H1B(0.289789) H10(0.65689) H3(0.536629)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
C1 C 0.7589(2) 0.750000 0.5525(3) 0.0237(7) Uani 1 2 d S T P . .
C2 C 0.8670(2) 0.750000 0.4984(3) 0.0278(7) Uani 1 2 d S T P . .
C3 C 1.0435(3) 0.750000 0.5047(3) 0.0430(10) Uani 1 2 d S T P . .
H3 H 1.113380 0.750000 0.536629 0.052 Uiso 1 2 d S T P . .
C4 C 0.9085(2) 0.750000 0.3785(3) 0.0218(6) Uani 1 2 d S T P . .
C5 C 0.8637(2) 0.750000 0.2523(3) 0.0210(6) Uani 1 2 d S T P . .
Mg1 Mg 0.60264(7) 0.750000 0.30057(9) 0.0207(3) Uani 1 2 d S T P . .
N1 N 0.51977(19) 0.750000 0.1159(2) 0.0277(6) Uani 1 2 d S T P . .
N2 N 0.43059(18) 0.750000 0.3447(2) 0.0271(6) Uani 1 2 d S T P . .
N3 N 0.3679(2) 0.750000 0.4471(3) 0.0514(10) Uani 1 2 d S T P . .
N4 N 0.2672(2) 0.750000 0.4121(3) 0.0551(11) Uani 1 2 d S T P . .
N5 N 0.76124(18) 0.750000 0.2156(2) 0.0284(7) Uani 1 2 d S T P . .
N6 N 0.66688(18) 0.750000 0.4908(2) 0.0279(6) Uani 1 2 d S T P . .
N7 N 0.5916(2) 0.750000 0.5842(3) 0.0496(9) Uani 1 2 d S T P . .
N8 N 0.6375(2) 0.750000 0.6942(3) 0.0472(9) Uani 1 2 d S T P . .
N9 N 0.7443(2) 0.750000 0.6774(2) 0.0363(8) Uani 1 2 d S T P . .
N10 N 0.9552(2) 0.750000 0.5755(3) 0.0470(9) Uani 1 2 d S T P . .
H10 H 0.953850 0.750000 0.656890 0.057 Uiso 1 2 d S T P . .
O1 O 0.60266(13) 0.4682(2) 0.31299(14) 0.0342(5) Uani 1 1 d . . . . .
H1A H 0.597190 0.434819 0.390381 0.051 Uiso 1 1 d . . . . .
H1B H 0.664090 0.425710 0.289789 0.051 Uiso 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'
Mg Mg 0.0486 0.0363 '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'
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 Mg1 O1 172.71(10) 8_575 .
O1 Mg1 N1 93.23(5) . .
O1 Mg1 N1 93.23(5) 8_575 .
O1 Mg1 N6 86.61(5) 8_575 .
O1 Mg1 N6 86.61(5) . .
O1 Mg1 N2 89.23(5) . .
O1 Mg1 N2 89.23(5) 8_575 .
O1 Mg1 N5 91.51(5) . .
O1 Mg1 N5 91.51(5) 8_575 .
N6 Mg1 N1 173.85(10) . .
N6 Mg1 N2 99.21(9) . .
N2 Mg1 N1 74.64(9) . .
N5 Mg1 N1 93.16(10) . .
N5 Mg1 N6 92.99(10) . .
N5 Mg1 N2 167.79(10) . .
C4 N1 Mg1 115.27(19) 6_556 .
C3 N1 Mg1 139.3(2) 6_556 .
C3 N1 C4 105.4(2) 6_556 6_556
C1 N6 Mg1 141.3(2) . .
C1 N6 N7 103.6(2) . .
N7 N6 Mg1 115.05(18) . .
C5 N2 Mg1 116.54(19) 6_556 .
C5 N2 N3 105.4(2) 6_556 .
N3 N2 Mg1 138.02(19) . .
N4 N5 Mg1 117.69(19) 6_656 .
C5 N5 Mg1 138.5(2) . .
C5 N5 N4 103.8(2) . 6_656
N3 N4 N5 109.6(3) . 6_556
N7 N8 N9 108.4(3) . .
C3 N10 C2 108.8(3) . .
C1 N9 N8 105.5(3) . .
N1 C4 C5 115.0(2) 6_656 .
C2 C4 N1 109.6(3) . 6_656
C2 C4 C5 135.4(3) . .
N2 C5 N5 111.9(3) 6_656 .
N2 C5 C4 118.5(2) 6_656 .
N5 C5 C4 129.5(3) . .
N6 C1 N9 112.0(3) . .
N6 C1 C2 127.1(3) . .
N9 C1 C2 120.9(3) . .
N8 N7 N6 110.5(3) . .
N4 N3 N2 109.1(3) . .
N10 C2 C4 104.6(3) . .
N10 C2 C1 120.1(3) . .
C4 C2 C1 135.2(3) . .
N1 C3 N10 111.5(3) 6_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.0739(17) 8_575
Mg1 O1 2.0739(17) .
Mg1 N1 2.213(3) .
Mg1 N6 2.170(3) .
Mg1 N2 2.188(2) .
Mg1 N5 2.166(2) .
N1 C4 1.384(4) 6_556
N1 C3 1.313(4) 6_556
N6 C1 1.317(4) .
N6 N7 1.362(4) .
N2 C5 1.322(4) 6_556
N2 N3 1.336(4) .
N5 N4 1.357(4) 6_656
N5 C5 1.331(4) .
N4 N3 1.305(4) .
N8 N9 1.338(4) .
N8 N7 1.299(4) .
N10 C2 1.368(4) .
N10 C3 1.329(4) .
N9 C1 1.337(4) .
C4 C5 1.450(4) .
C4 C2 1.372(4) .
C1 C2 1.459(4) .
