#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:45:12 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/11/7231129.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7231129
loop_
_publ_author_name
'Armentano, Donatella'
'Sanchis-Perucho, Adrián'
'Rojas-Dotti, Carlos'
'Martínez-Lillo, José'
_publ_section_title
;
 Halogen⋯halogen interactions in the self-assembly of
 one-dimensional 2,2′-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
_refine_ls_goodness_of_fit_ref   1.181
_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/[σ²(Fo²)+(0.0283P)²+22.3998P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Re1 Re 0.02660(4) 0.24382(2) 0.35990(2) 0.02847(9) Uani 1 1 d . .
Cl1 Cl -0.2790(3) 0.20163(9) 0.28579(19) 0.0452(5) Uani 1 1 d . .
Cl2 Cl -0.1233(3) 0.31296(8) 0.44187(19) 0.0431(4) Uani 1 1 d . .
Cl3 Cl 0.0323(3) 0.29330(9) 0.20198(18) 0.0461(5) Uani 1 1 d . .
Cl4 Cl 0.3498(3) 0.27289(8) 0.43846(18) 0.0420(4) Uani 1 1 d . .
Cu1 Cu 0.25990(14) 0.02570(4) 0.50025(8) 0.0321(2) Uani 1 1 d . .
Br1 Br 0.18346(12) -0.02835(3) 0.64574(7) 0.03945(19) Uani 1 1 d . .
Br2 Br 0.65216(11) 0.05413(3) 0.59356(7) 0.03693(18) Uani 1 1 d . .
N1 N 0.2662(8) 0.0799(2) 0.3686(5) 0.0270(12) Uani 1 1 d . .
N2 N 0.1617(9) 0.0988(2) 0.5607(5) 0.0283(12) Uani 1 1 d . .
N3 N 0.0523(9) 0.1894(2) 0.4994(5) 0.0286(12) Uani 1 1 d . .
N4 N 0.1606(9) 0.1704(2) 0.3079(5) 0.0302(13) Uani 1 1 d . .
C1 C 0.3193(11) 0.0703(3) 0.2735(6) 0.0329(15) Uani 1 1 d . .
H1A H 0.3731 0.0360 0.2614 0.039 Uiso 1 1 calc R U
C2 C 0.2951(12) 0.1108(3) 0.1920(7) 0.0371(17) Uani 1 1 d . .
H2A H 0.3344 0.1044 0.1261 0.045 Uiso 1 1 calc R U
C3 C 0.2117(12) 0.1606(3) 0.2113(6) 0.0344(16) Uani 1 1 d . .
H3A H 0.1904 0.1879 0.1571 0.041 Uiso 1 1 calc R U
C4 C 0.1896(10) 0.1294(3) 0.3820(6) 0.0258(13) Uani 1 1 d . .
C5 C 0.1316(10) 0.1396(3) 0.4868(6) 0.0264(13) Uani 1 1 d . .
C6 C 0.1119(12) 0.1091(3) 0.6571(6) 0.0342(16) Uani 1 1 d . .
H6A H 0.1314 0.0817 0.7110 0.041 Uiso 1 1 calc R U
C7 C 0.0323(12) 0.1595(3) 0.6777(6) 0.0361(17) Uani 1 1 d . .
H7A H 0.0003 0.1666 0.7452 0.043 Uiso 1 1 calc R U
C8 C 0.0014(12) 0.1989(3) 0.5964(6) 0.0359(17) Uani 1 1 d . .
H8A H -0.0556 0.2327 0.6083 0.043 Uiso 1 1 calc R U
C9 C -0.2596(15) 0.0841(4) 0.9452(8) 0.049(2) Uani 1 1 d . .
H9A H -0.2845 0.1227 0.9213 0.059 Uiso 1 1 calc R U
Cl5 Cl -0.0416(5) 0.06223(15) 0.9077(3) 0.0792(9) Uani 1 1 d . .
Cl6 Cl -0.2309(5) 0.08206(16) 1.0886(2) 0.0764(9) Uani 1 1 d . .
Cl7 Cl -0.4683(5) 0.04447(12) 0.8819(2) 0.0679(7) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Re1 N4 77.1(2) . .
N3 Re1 Cl3 171.41(16) . .
N4 Re1 Cl3 94.64(17) . .
N3 Re1 Cl2 92.84(16) . .
N4 Re1 Cl2 169.82(17) . .
Cl3 Re1 Cl2 95.48(8) . .
N3 Re1 Cl4 86.72(17) . .
N4 Re1 Cl4 86.76(17) . .
Cl3 Re1 Cl4 90.55(8) . .
Cl2 Re1 Cl4 94.17(8) . .
N3 Re1 Cl1 87.74(17) . .
N4 Re1 Cl1 85.93(17) . .
Cl3 Re1 Cl1 94.04(8) . .
Cl2 Re1 Cl1 92.33(8) . .
Cl4 Re1 Cl1 171.66(7) . .
N2 Cu1 N1 79.6(2) . .
N2 Cu1 Br1 92.64(16) . .
N1 Cu1 Br1 167.95(16) . .
N2 Cu1 Br2 172.10(17) . 3_656
N1 Cu1 Br2 93.96(16) . 3_656
Br1 Cu1 Br2 92.98(4) . 3_656
N2 Cu1 Br2 90.04(17) . .
N1 Cu1 Br2 89.36(16) . .
Br1 Cu1 Br2 99.91(4) . .
Br2 Cu1 Br2 94.45(4) 3_656 .
N2 Cu1 Br1 81.08(17) . 3_556
N1 Cu1 Br1 73.94(16) . 3_556
Br1 Cu1 Br1 95.90(4) . 3_556
Br2 Cu1 Br1 92.82(4) 3_656 3_556
Br2 Cu1 Br1 162.21(4) . 3_556
Cu1 Br2 Cu1 85.55(4) 3_656 .
C4 N1 C1 117.5(6) . .
C4 N1 Cu1 112.5(5) . .
C1 N1 Cu1 129.7(5) . .
C5 N2 C6 116.8(6) . .
C5 N2 Cu1 112.8(5) . .
C6 N2 Cu1 130.1(5) . .
C5 N3 C8 116.7(6) . .
C5 N3 Re1 114.5(5) . .
C8 N3 Re1 128.8(5) . .
C4 N4 C3 117.3(6) . .
C4 N4 Re1 114.1(5) . .
C3 N4 Re1 128.5(5) . .
N1 C1 C2 120.8(7) . .
C3 C2 C1 118.3(7) . .
N4 C3 C2 120.6(7) . .
N1 C4 N4 125.5(6) . .
N1 C4 C5 117.0(6) . .
N4 C4 C5 117.5(6) . .
N2 C5 N3 125.8(6) . .
N2 C5 C4 117.4(6) . .
N3 C5 C4 116.8(6) . .
N2 C6 C7 121.2(7) . .
C8 C7 C6 118.5(7) . .
N3 C8 C7 121.0(7) . .
Cl5 C9 Cl6 110.7(6) . .
Cl5 C9 Cl7 112.3(5) . .
Cl6 C9 Cl7 109.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 N3 2.152(6) .
Re1 N4 2.158(6) .
Re1 Cl3 2.306(2) .
Re1 Cl2 2.3094(19) .
Re1 Cl4 2.326(2) .
Re1 Cl1 2.331(2) .
Cu1 N2 2.085(6) .
Cu1 N1 2.104(6) .
Cu1 Br1 2.3801(11) .
Cu1 Br2 2.3950(11) 3_656
Cu1 Br2 2.7726(12) .
Cu1 Br1 3.1829(13) 3_556
Br2 Cu1 2.3951(11) 3_656
N1 C4 1.329(9) .
N1 C1 1.332(9) .
N2 C5 1.330(9) .
N2 C6 1.340(9) .
N3 C5 1.341(9) .
N3 C8 1.347(9) .
N4 C4 1.335(9) .
N4 C3 1.345(9) .
C1 C2 1.392(11) .
C2 C3 1.373(11) .
C4 C5 1.464(9) .
C6 C7 1.380(11) .
C7 C8 1.368(11) .
C9 Cl5 1.742(10) .
C9 Cl6 1.752(10) .
C9 Cl7 1.757(10) .
