Crystal structure of (poly[µ2-(1H-pyrazol-1-yl)methyl]-1H-benzotriazole-κ 2 N:N)-(nitrato-κ 2 O:O′) silver(I), C9H8AgN7O3
Yang, Jing; Wang, Xin-Ling; Du, Jun-Ya; Song, Ning; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 861–863; doi:10.1515/ncrs-2022-0243

data_8107236
_publ_section_title
;
 Crystal structure of
 (poly[&#x00B5;2-(1H-pyrazol-1-yl)methyl]-1H-benzotriazole-\k 2
 N:N)-(nitrato-\k 2 O:O&#x2032;) silver(I), C9H8AgN7O3
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              861
_journal_page_last               863
_journal_paper_doi               10.1515/ncrs-2022-0243
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C9 H8 Ag N7 O3'
_chemical_formula_sum            'C9 H8 Ag N7 O3'
_chemical_formula_weight         370.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 103.839(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3179(3)
_cell_length_b                   16.6800(5)
_cell_length_c                   9.0138(3)
_cell_measurement_reflns_used    2146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6340
_cell_measurement_theta_min      5.3080
_cell_volume                     1214.30(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -49.00  37.00   1.00    1.50    --  -33.50  37.00  90.00   86
  2  \w    -32.00  55.00   1.00    1.50    --   36.47 -57.00-180.00   87
  3  \w    -34.00  52.00   1.00    1.50    --   36.47 -37.00  90.00   86
  4  \w     28.00  58.00   1.00    1.50    --   36.47  37.00 150.00   30
  5  \w     73.00  99.00   1.00    1.50    --   36.47 178.00  30.00   26
  6  \w     58.00  84.00   1.00    1.50    --   36.47 178.00  60.00   26
  7  \w     58.00  90.00   1.00    1.50    --   36.47 178.00 -30.00   32
  8  \w     77.00 106.00   1.00    1.50    --   36.47  37.00 150.00   29
  9  \w     30.00  67.00   1.00    1.50    --   36.47 -99.00   0.00   37
 10  \w     37.00 123.00   1.00    4.50    --  108.00 -15.00 -90.00   86
 11  \w     57.00  84.00   1.00    4.50    --  108.00 -45.00 -60.00   27
 12  \w     50.00  97.00   1.00    4.50    --  108.00 -94.00 -30.00   47
 13  \w     82.00 176.00   1.00    4.50    --  108.00  77.00  60.00   94
 14  \w     43.00  91.00   1.00    4.50    --  108.00 -94.00 -90.00   48
 15  \w     38.00  88.00   1.00    4.50    --  108.00 -30.00  90.00   50
 16  \w     46.00  79.00   1.00    4.50    --  108.00 -61.00   0.00   33
 17  \w     60.00 144.00   1.00    4.50    --  108.00 178.00 -60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0416632000
_diffrn_orient_matrix_UB_12      -0.0853177000
_diffrn_orient_matrix_UB_13      -0.0444362000
_diffrn_orient_matrix_UB_21      -0.0327883000
_diffrn_orient_matrix_UB_22      0.0258281000
_diffrn_orient_matrix_UB_23      -0.1686342000
_diffrn_orient_matrix_UB_31      0.1833296000
_diffrn_orient_matrix_UB_32      0.0240424000
_diffrn_orient_matrix_UB_33      0.0238226000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4477
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         5.304
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.551
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0426P)^2^+2.4973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1866
_reflns_number_total             2169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0243_suppl.cif
_cod_data_source_block           2
_cod_database_code               8107236
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.384
_oxdiff_exptl_absorpt_empirical_full_min 0.724