#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:57:10 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180457 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/26/7212670.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_7212670
loop_
_publ_author_name
'Clemente-Juan, Juan M.'
'Coronado, Eugenio'
'Mínguez Espallargas, Guillermo'
'Adams, Harry'
'Brammer, Lee'
_publ_section_title
;
 Effects of halogen bonding in ferromagnetic chains based on Co(ii)
 coordination polymers
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2339
_journal_paper_doi               10.1039/c003078c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C10 H6 Br4 Cl2 Co N2 '
_chemical_formula_sum            'C10 H6 Br4 Cl2 Co N2'
_chemical_formula_weight         603.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           117
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2ab'
_symmetry_space_group_name_H-M   'P -4 b 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7871(10)
_cell_length_b                   13.7871(10)
_cell_length_c                   3.7439(6)
_cell_measurement_reflns_used    3888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.873
_cell_measurement_theta_min      5.910
_cell_volume                     711.66(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5844
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.794
_exptl_absorpt_correction_T_max  0.7839
_exptl_absorpt_correction_T_min  0.0688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.752
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+3.9837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                795
_reflns_number_total             830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003078c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-4b2
_cod_database_code               7212670
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 1.0000 0.5000 1.0000 0.0256(5) Uani 1 4 d S
Cl1 Cl 0.91442(11) 0.58558(11) 1.5000 0.0198(5) Uani 1 2 d S
Br1 Br 0.86904(5) 0.10157(4) 0.70796(19) 0.0170(2) Uani 1 1 d .
N1 N 0.8874(4) 0.3874(4) 1.0000 0.0222(18) Uani 1 2 d S
C2 C 0.9073(5) 0.2966(5) 0.8854(19) 0.0206(15) Uani 1 1 d .
H2 H 0.9709 0.2816 0.8057 0.025 Uiso 1 1 calc R
C3 C 0.8371(5) 0.2254(5) 0.8817(16) 0.0149(12) Uani 1 1 d .
C4 C 0.7443(4) 0.2443(4) 1.0000 0.0173(17) Uani 1 2 d S
H4 H 0.6956 0.1956 1.0000 0.021 Uiso 1 2 calc SR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0224(6) 0.0224(6) 0.0320(11) 0.000 0.000 -0.0010(7)
Cl1 0.0135(6) 0.0135(6) 0.0324(12) -0.0039(7) -0.0039(7) 0.0012(7)
Br1 0.0177(3) 0.0138(3) 0.0196(3) -0.0022(2) 0.0026(2) 0.0006(2)
N1 0.015(2) 0.015(2) 0.036(5) 0.001(3) -0.001(3) 0.000(3)
C2 0.014(3) 0.019(3) 0.029(4) 0.004(3) 0.003(2) 0.006(3)
C3 0.019(3) 0.012(3) 0.014(3) 0.001(2) -0.002(2) 0.001(2)
C4 0.019(3) 0.019(3) 0.015(4) -0.001(3) 0.001(3) -0.009(3)
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'
Co Co 0.3494 0.9721 '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'
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
N1 Co1 N1 180.0(2) . 2_765
N1 Co1 Cl1 90.0 . 2_765
N1 Co1 Cl1 90.0 2_765 2_765
N1 Co1 Cl1 90.0 . 2_764
N1 Co1 Cl1 90.0 2_765 2_764
Cl1 Co1 Cl1 96.57(7) 2_765 2_764
N1 Co1 Cl1 90.0 . .
N1 Co1 Cl1 90.0 2_765 .
Cl1 Co1 Cl1 83.43(7) 2_765 .
Cl1 Co1 Cl1 180.0 2_764 .
N1 Co1 Cl1 90.0 . 1_554
N1 Co1 Cl1 90.0 2_765 1_554
Cl1 Co1 Cl1 180.000(1) 2_765 1_554
Cl1 Co1 Cl1 83.43(7) 2_764 1_554
Cl1 Co1 Cl1 96.57(7) . 1_554
Co1 Cl1 Co1 96.57(7) 1_556 .
C2 N1 C2 118.5(8) 7_547 .
C2 N1 Co1 120.8(4) 7_547 .
C2 N1 Co1 120.8(4) . .
N1 C2 C3 121.4(7) . .
N1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C2 C3 C4 120.9(6) . .
C2 C3 Br1 119.1(5) . .
C4 C3 Br1 120.0(5) . .
C3 C4 C3 117.0(8) 7_547 .
C3 C4 H4 121.5 7_547 .
C3 C4 H4 121.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.196(8) .
Co1 N1 2.196(8) 2_765
Co1 Cl1 2.5077(14) 2_765
Co1 Cl1 2.5077(14) 2_764
Co1 Cl1 2.5077(14) .
Co1 Cl1 2.5077(14) 1_554
Cl1 Co1 2.5077(14) 1_556
Br1 C3 1.879(7) .
N1 C2 1.351(8) 7_547
N1 C2 1.351(8) .
C2 C3 1.378(9) .
C2 H2 0.9500 .
C3 C4 1.379(8) .
C4 C3 1.379(8) 7_547
C4 H4 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Co1 Cl1 Co1 90.0 . 1_556
N1 Co1 Cl1 Co1 -90.0 2_765 1_556
Cl1 Co1 Cl1 Co1 0.0 2_765 1_556
Cl1 Co1 Cl1 Co1 180.0 1_554 1_556
Cl1 Co1 N1 C2 110.0(3) 2_765 7_547
Cl1 Co1 N1 C2 -153.4(3) 2_764 7_547
Cl1 Co1 N1 C2 26.6(3) . 7_547
Cl1 Co1 N1 C2 -70.0(3) 1_554 7_547
Cl1 Co1 N1 C2 -70.0(3) 2_765 .
Cl1 Co1 N1 C2 26.6(3) 2_764 .
Cl1 Co1 N1 C2 -153.4(3) . .
Cl1 Co1 N1 C2 110.0(3) 1_554 .
C2 N1 C2 C3 0.4(4) 7_547 .
Co1 N1 C2 C3 -179.6(4) . .
N1 C2 C3 C4 -0.9(9) . .
N1 C2 C3 Br1 178.5(4) . .
C2 C3 C4 C3 0.4(4) . 7_547
Br1 C3 C4 C3 -178.9(5) . 7_547
