The combination of halogen and hydrogen bonding: a versatile tool in coordination chemistry
Uriel Rubio, Santiago; González, Lucía; Graus, Sara; Tejedor, Rosa María; Chantapally, Anjana; Serrano, Jose Luis; CrystEngComm  (2020) –; doi:10.1039/D0CE00832J

data_7240914
_publ_section_title
;
 The combination of halogen and hydrogen bonding: a versatile tool in
 coordination chemistry
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00832J
_journal_year                    2020
_chemical_formula_sum            'C24 H18 Ag I2 N5 O5'
_chemical_formula_weight         818.10
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Jul 24 12:36:11 2013'
;
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_audit_update_record
;
2015-09-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.591(4)
_cell_angle_beta                 110.075(5)
_cell_angle_gamma                94.437(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3872(5)
_cell_length_b                   11.4744(4)
_cell_length_c                   13.2529(6)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    291.88(10)
_cell_measurement_theta_max      28.0000
_cell_measurement_theta_min      1.8940
_cell_volume                     1251.66(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'SHELXTl Bruker-97'
_computing_publication_material  'SHELXTl Bruker-97'
_computing_structure_refinement  'SHELXTl Bruker-97'
_computing_structure_solution    'SHELXTl Bruker-97'
_diffrn_ambient_temperature      291.88(10)
_diffrn_detector_area_resol_mean 16.2439
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega    5.00   99.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767   57.0000  -90.0000 94

  2 omega   18.00   59.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -38.0000    0.0000 41

  3 omega   35.00  105.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000   60.0000 70

  4 omega  -52.00   56.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767  -38.0000  120.0000 108

  5 omega   54.00   90.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767 -127.0000   27.0000 36

  6 omega   11.00   96.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767   38.0000   60.0000 85

  7 omega   73.00  106.00   1.0000    2.3500
omega____ theta____ kappa____ phi______ frames
    -       26.7767  178.0000 -120.0000 33

;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0550586000
_diffrn_orient_matrix_UB_12      -0.0016972000
_diffrn_orient_matrix_UB_13      -0.0257880000
_diffrn_orient_matrix_UB_21      -0.0609489000
_diffrn_orient_matrix_UB_22      -0.0209614000
_diffrn_orient_matrix_UB_23      -0.0550134000
_diffrn_orient_matrix_UB_31      -0.0013358000
_diffrn_orient_matrix_UB_32      0.0627890000
_diffrn_orient_matrix_UB_33      0.0034706000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8687
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                4616
_reflns_number_total             5123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce00832j2.cif
_cod_data_source_block           xcalibur_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1251.65(10)
_cod_database_code               7240914
_cell_oxdiff_length_a            9.3872(5)
_cell_oxdiff_length_b            11.4744(4)
_cell_oxdiff_length_c            13.2529(6)
_cell_oxdiff_angle_alpha         107.591(4)
_cell_oxdiff_angle_beta          110.075(5)
_cell_oxdiff_angle_gamma         94.437(3)
_cell_oxdiff_volume              1251.65(9)
_cell_oxdiff_measurement_reflns_used 5128