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_7231128
_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            'C8 H7 Cl6 Cu N4 O0.5 Re'
_chemical_formula_weight         629.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-06-13 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.96(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   10.181(6)
_cell_measurement_reflns_used    3722
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.7
_cell_volume                     1571.2(16)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.902
_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  0.0320
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.880
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.902
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_diffrn_reflns_theta_min         2.273
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.065
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_exptl_absorpt_correction_T_min  0.378
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_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2498
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_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0422
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2214
_reflns_number_total             2498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00996a2.cif
_cod_data_source_block           COMPOUND1
_cod_depositor_comments
'Adding full bibliography for 7231128--7231129.cif.'
_cod_original_cell_volume        1571.3(17)
_cod_original_formula_sum        'C8 H7 Cl6 Cu N4 O0.50 Re'
_cod_database_code               7231128
_shelx_estimated_absorpt_t_min   0.165
_shelx_estimated_absorpt_t_max   0.500
_shelxl_version_number           2013-4
_shelx_res_checksum              4948