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_7240911
_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            'C12 H9 I N2 O'
_chemical_formula_weight         324.11
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Sep 18 11:01:30 2013'
;
_audit_creation_method
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_audit_update_record
;
2015-09-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.017(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3119(3)
_cell_length_b                   14.3087(6)
_cell_length_c                   15.0594(9)
_cell_measurement_reflns_used    2307
_cell_measurement_temperature    248.56(10)
_cell_measurement_theta_max      28.2556
_cell_measurement_theta_min      1.9593
_cell_volume                     1144.61(11)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'SHELXTL Bruker'
_computing_publication_material  'SHELXTL Bruker'
_computing_structure_refinement  'SHELXTL Bruker'
_computing_structure_solution    'SHELXTL Bruker'
_diffrn_ambient_temperature      248.56(10)
_diffrn_detector_area_resol_mean 16.2439
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details
;
  1 omega   56.00   95.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9329  178.0000  -90.0000 39

  2 omega  -54.00   63.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9329    0.0000  -30.0000 117

  3 omega   48.00  117.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9329  178.0000    0.0000 69

  4 omega   35.00   92.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9329 -178.0000   60.0000 57

  5 omega  -45.00   29.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9329   19.0000 -120.0000 74

  6 omega   73.00   99.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9329   19.0000 -120.0000 26

  7 omega   -2.00   80.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9329  -99.0000   60.0000 82

;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0177460000
_diffrn_orient_matrix_UB_12      0.0442205000
_diffrn_orient_matrix_UB_13      -0.0202929000
_diffrn_orient_matrix_UB_21      -0.1310284000
_diffrn_orient_matrix_UB_22      0.0027913000
_diffrn_orient_matrix_UB_23      -0.0086074000
_diffrn_orient_matrix_UB_31      -0.0183788000
_diffrn_orient_matrix_UB_32      0.0221285000
_diffrn_orient_matrix_UB_33      0.0416868000
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8308
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                2141
_reflns_number_total             2604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce00832j2.cif
_cod_data_source_block           xcalibur
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_database_code               7240911
_cell_oxdiff_length_a            5.3133(3)
_cell_oxdiff_length_b            14.3226(18)
_cell_oxdiff_length_c            15.0409(19)
_cell_oxdiff_angle_alpha         90.032(10)
_cell_oxdiff_angle_beta          90.013(8)
_cell_oxdiff_angle_gamma         90.105(8)
_cell_oxdiff_volume              1144.6(2)
_cell_oxdiff_measurement_reflns_used 2301