The role of non-covalent intermolecular interactions on the diversity of crystal packing in the supramolecular dihalopyridine-silver(I) nitrate complexes
Roca, Suncica; Hok, Lucija; Vianello, Robert; Borovina, Mladen; Đaković, Marijana; Karanovic, Ljiljana; Vikic-Topic, Drazen; Popovic, Zora; CrystEngComm  (2020) –; doi:10.1039/D0CE01257B

data_7241385
_publ_section_title
;
 The role of non-covalent intermolecular interactions on the diversity of
 crystal packing in the supramolecular dihalopyridine-silver(I) nitrate
 complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01257B
_journal_year                    2020
_chemical_formula_moiety         'C20 H12 Ag2 Cl8 N6 O6'
_chemical_formula_sum            'C20 H12 Ag2 Cl8 N6 O6'
_chemical_formula_weight         931.70
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-03 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                73.313(6)
_cell_angle_beta                 80.742(5)
_cell_angle_gamma                81.585(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2976(5)
_cell_length_b                   13.7115(9)
_cell_length_c                   14.1141(9)
_cell_measurement_reflns_used    4447
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.7150
_cell_measurement_theta_min      3.0920
_cell_volume                     1509.60(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     -4.00 102.00   1.00   20.00    --   28.65  37.00 -90.00  106
  2  \w     59.00 109.00   1.00   20.00    --   28.65 179.00   0.00   50
  3  \w     -4.00  39.00   1.00   20.00    --   28.65  77.00 -60.00   43
  4  \w    -35.00  43.00   1.00   20.00    --   28.65 -37.00  90.00   78
  5  \w    -86.00   2.00   1.00   20.00    --  -31.31 -77.00 150.00   88
  6  \w    -61.00   2.00   1.00   20.00    --  -31.31 -77.00  60.00   63
  7  \w    -58.00  42.00   1.00   20.00    --  -31.31  37.00  30.00  100
  8  \w   -114.00 -60.00   1.00   20.00    --  -31.31 179.00  90.00   54
  9  \w    -81.00   2.00   1.00   20.00    --  -31.31 -77.00 -30.00   83
 10  \w   -101.00  -8.00   1.00   20.00    --  -31.31 142.00   6.00   93
 11  \w   -103.00  31.00   1.00   20.00    --  -31.31   0.00 -30.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0222266000
_diffrn_orient_matrix_UB_12      -0.0301352000
_diffrn_orient_matrix_UB_13      0.0491896000
_diffrn_orient_matrix_UB_21      -0.0368826000
_diffrn_orient_matrix_UB_22      -0.0325598000
_diffrn_orient_matrix_UB_23      -0.0192431000
_diffrn_orient_matrix_UB_31      0.0757116000
_diffrn_orient_matrix_UB_32      -0.0313263000
_diffrn_orient_matrix_UB_33      -0.0025654000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10110
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.017
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    2.050
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0127(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         10110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7582
_reflns_number_total             10110
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -179.9718\% 
 around [-0.00 -0.00 1.00] (reciprocal) or [-0.20 -0.26 0.95] (direct)
;
_cod_data_source_file            d0ce01257b2.cif
_cod_data_source_block           3_Cl3_5
_cod_database_code               7241385
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C10 H6 Ag Cl4 N O3'
_shelx_estimated_absorpt_t_max   0.815
_shelx_estimated_absorpt_t_min   0.406
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4858(7)
 0.5142(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C18(H18), C20(H20)
;
_shelx_res_checksum              14256
_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 1.768
_oxdiff_exptl_absorpt_empirical_full_min 0.823
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2