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_7240915
_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 Br2 I2 N4 O2 Zn'
_chemical_formula_weight         873.41
_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
;
'Mon Apr 22 14:04:04 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                90.00
_cell_angle_beta                 91.040(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7184(2)
_cell_length_b                   27.7576(6)
_cell_length_c                   9.8707(2)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9270
_cell_measurement_theta_min      3.1450
_cell_volume                     2662.28(10)
_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
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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'
_computing_publication_material  'SHELXTL Bruker'
_computing_structure_refinement  'SHELXTL Bruker'
_computing_structure_solution    'SHELXTL Bruker'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.4023
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
  1 omega  -39.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  125.0000   60.0000 35

  2 omega   15.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5756   38.0000   30.0000 100

  3 omega   40.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5756   38.0000  -60.0000 67

  4 omega -152.00 -126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -61.0000   30.0000 26

  5 omega   81.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   30.0000   30.0000 25

  6 omega  122.00  151.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   30.0000   30.0000 29

  7 omega   37.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000   90.0000 30

  8 omega   39.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000    0.0000 26

  9 omega   41.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000  -30.0000 36

 10 omega   43.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000  -30.0000 77

 11 omega   30.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000  120.0000 28

 12 omega   36.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000  -90.0000 31

 13 omega   84.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   45.0000  -60.0000 74

 14 omega  120.00  152.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   45.0000 -180.0000 32

 15 omega   33.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -30.0000   60.0000 29

 16 omega   45.00   71.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000   30.0000 26

 17 omega  -90.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  125.0000  120.0000 80

 18 omega -107.00  -49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5756  -40.0000   64.0000 58

 19 omega   49.00   86.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5756 -125.0000   30.0000 37

 20 omega  -49.00   -6.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   30.0000  -60.0000 43

 21 omega   93.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -61.0000 -150.0000 27

 22 omega   27.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000 -180.0000 81

 23 omega   36.00   80.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -61.0000 -150.0000 44

 24 omega   97.00  147.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   77.0000 -120.0000 50

 25 omega   37.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -45.0000  150.0000 40

 26 omega  119.00  157.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609   40.0000 -141.0000 38

 27 omega   49.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000   60.0000 42

 28 omega   38.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000    0.0000 58

 29 omega   94.00  122.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609 -125.0000 -180.0000 28

 30 omega   44.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.3609  -94.0000  120.0000 47

;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1166419000
_diffrn_orient_matrix_UB_12      -0.0216438000
_diffrn_orient_matrix_UB_13      -0.0843269000
_diffrn_orient_matrix_UB_21      0.1065345000
_diffrn_orient_matrix_UB_22      0.0175424000
_diffrn_orient_matrix_UB_23      0.1064201000
_diffrn_orient_matrix_UB_31      -0.0135915000
_diffrn_orient_matrix_UB_32      -0.0479863000
_diffrn_orient_matrix_UB_33      0.0770703000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20071
_diffrn_reflns_theta_full        74.29
_diffrn_reflns_theta_max         74.29
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    23.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23460
_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    2.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.895
_refine_diff_density_min         -2.123
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+11.2226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                5079
_reflns_number_total             5330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce00832j2.cif
_cod_data_source_block           xcalibur_CCDC3
_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_original_cell_volume        2662.27(10)
_cod_database_code               7240915
_cell_oxdiff_length_a            9.7179(3)
_cell_oxdiff_length_b            27.7641(7)
_cell_oxdiff_length_c            9.8689(3)
_cell_oxdiff_angle_alpha         89.959(2)
_cell_oxdiff_angle_beta          91.051(2)
_cell_oxdiff_angle_gamma         89.978(2)
_cell_oxdiff_volume              2662.27(13)
_cell_oxdiff_measurement_reflns_used 9757