Halogen⋯halogen interactions in the self-assembly of one-dimensional 2,2′-bipyrimidine-based CuIIReIV systems
Armentano, Donatella; Sanchis-Perucho, Adrián; Rojas-Dotti, Carlos; Martínez-Lillo, José; CrystEngComm 20 (2018) 4575–; doi:10.1039/C8CE00996A

data_7231129
_publ_section_title
;
 Halogen&#x22EF;halogen interactions in the self-assembly of
 one-dimensional 2,2&#x2032;-bipyrimidine-based CuIIReIV systems
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4575
_journal_paper_doi               10.1039/C8CE00996A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C9 H7 Br2 Cl7 Cu N4 Re'
_chemical_formula_weight         828.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.665(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8596(2)
_cell_length_b                   24.0998(9)
_cell_length_c                   12.4418(5)
_cell_measurement_reflns_used    8896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.35
_cell_volume                     2006.77(13)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41364
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.382
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.002
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    2.744
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.807
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0283P)^2^+22.3998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3998
_reflns_number_total             4368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00996a2.cif
_cod_data_source_block           COMPOUND_2
_cod_depositor_comments
'Adding full bibliography for 7231128--7231129.cif.'
_cod_database_code               7231129
_shelxl_version_number           2013-4
_shelx_res_checksum              94781