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
Li, Ting; Xing, Zheng; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 787–788; doi:10.1515/ncrs-2020-0006

data_8105287
_publ_section_title
;
 Crystal structure of
 catena-poly[diaqua-bis(\m2-5,5&#x2032;-(1H-imidazole-4,5-diyl)bis(tetrazol-2-ido)-\k4
 N,N&#x2032;:N&#x2032;&#x2032;,N&#x2032;&#x2032;&#x2032;)magnesium],
 C10H8N20O2Mg
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur 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/[\s^2^(Fo^2^)+(0.0673P)^2^+0.5295P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;