Crystal structure of catena-poly[(μ2-1-((benzotriazol-1-yl)methyl)-1H-1,3-imdazole-κ2 N:N′)-(1-((benzotriazol-1-yl)methyl)-1H-1,3-imdazole-κ1N)-(methanol-κ1 O)mercury(II)] dinitrate, C21H22N12O7Hg
Sun, Shu-Xiang; Lu, Zhi-Min; Zhang, Ke-Qing; Yao, Pei; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1385–1387; doi:10.1515/ncrs-2020-0324

data_8105473
_publ_section_title
;
 Crystal structure of
 catena-poly[(\m2-1-((benzotriazol-1-yl)methyl)-1H-1,3-imdazole-\k2
 N:N&#x2032;)-(1-((benzotriazol-1-yl)methyl)-1H-1,3-imdazole-\k1N)-(methanol-\k1
 O)mercury(II)] dinitrate, C21H22N12O7Hg
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1385
_journal_page_last               1387
_journal_paper_doi               10.1515/ncrs-2020-0324
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C21 H22 Hg N10 O, 2(N O3)'
_chemical_formula_sum            'C21 H22 Hg N12 O7'
_chemical_formula_weight         755.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.51(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.655(3)
_cell_length_b                   8.7038(17)
_cell_length_c                   23.260(5)
_cell_measurement_reflns_used    7649
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7573
_cell_measurement_theta_min      1.9317
_cell_volume                     2698.8(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12128
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.794
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       Platelike
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.8021
_exptl_transmission_factor_min   0.7568
_refine_diff_density_max         1.639
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4128
_reflns_number_total             5010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0324_suppl.cif
_cod_data_source_block           exp_I
_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 built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               8105473
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.544
_shelx_estimated_absorpt_t_max   0.723