Testing the limits of halogen bonding in coordination chemistry
Borovina, Mladen; Kodrin, Ivan; Đaković, Marijana; CrystEngComm 20 (2018) 539–; doi:10.1039/C7CE01989K

data_7229769
_publ_section_title
;
 Testing the limits of halogen bonding in coordination chemistry
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              539
_journal_paper_doi               10.1039/C7CE01989K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C18 H20 Br2 Co N4 O4'
_chemical_formula_sum            'C18 H20 Br2 Co N4 O4'
_chemical_formula_weight         575.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-27 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                100.733(6)
_cell_angle_beta                 97.813(6)
_cell_angle_gamma                101.437(7)
_cell_formula_units_Z            1
_cell_length_a                   6.1501(4)
_cell_length_b                   8.7162(7)
_cell_length_c                   10.7960(8)
_cell_measurement_reflns_used    1534
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.6360
_cell_measurement_theta_min      4.5820
_cell_volume                     548.26(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   23.00   49.00   1.0000    6.1550
omega____ theta____ kappa____ phi______ frames
    -       22.4994   57.0000   30.0000 26

  2 omega   -1.00   63.00   1.0000    6.1550
omega____ theta____ kappa____ phi______ frames
    -       22.4994   77.0000  -30.0000 64

  3 omega   15.00   85.00   1.0000    6.1550
omega____ theta____ kappa____ phi______ frames
    -       22.4994   57.0000  -90.0000 70

  4 omega   -3.00   49.00   1.0000    6.1550
omega____ theta____ kappa____ phi______ frames
    -       22.4994   77.0000 -150.0000 52

  5 omega   -3.00   90.00   1.0000    6.1550
omega____ theta____ kappa____ phi______ frames
    -       22.4994   19.0000 -180.0000 93

  6 omega  -25.00    6.00   1.0000    6.1550
omega____ theta____ kappa____ phi______ frames
    -       22.4994  -99.0000 -180.0000 31

  7 omega  -46.00   34.00   1.0000    6.1550
omega____ theta____ kappa____ phi______ frames
    -       22.4994  -37.0000    0.0000 80

  8 omega   29.00   65.00   1.0000    6.1550
omega____ theta____ kappa____ phi______ frames
    -       22.4994 -110.0000  108.0000 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0252396000
_diffrn_orient_matrix_UB_12      0.0540978000
_diffrn_orient_matrix_UB_13      0.0606162000
_diffrn_orient_matrix_UB_21      -0.0522535000
_diffrn_orient_matrix_UB_22      0.0545767000
_diffrn_orient_matrix_UB_23      -0.0272434000
_diffrn_orient_matrix_UB_31      -0.1045919000
_diffrn_orient_matrix_UB_32      -0.0365682000
_diffrn_orient_matrix_UB_33      0.0142833000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4740
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         4.247
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       plate
_exptl_crystal_F_000             285
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0425P)^2^+0.0083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1782
_reflns_number_total             2153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01989k2.cif
_cod_data_source_block           7a
_cod_depositor_comments
'Adding full bibliography for 7229768--7229780.cif.'
_cod_database_code               7229769
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C18 H18 N4 O4 Co Br2'
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              41187
_olex2_submission_special_instructions 'No special instructions were received'