#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:14:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180418 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208762.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_7208762
loop_
_publ_author_name
'Calahorro, Antonio J.'
'López-Viseras, Marta E.'
'Salinas-Castillo, Alfonso'
'Fairen-Jimenez, David'
'Colacio, Enrique'
'Cano, Joan'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 Novel metal--organic frameworks based on 5-bromonicotinic acid:
 Multifunctional materials with H2 purification capabilities
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6390
_journal_paper_doi               10.1039/c2ce25807b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C24 H14 Br4 Co2 N4 O9'
_chemical_formula_weight         939.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 120.52(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0926(18)
_cell_length_b                   16.9747(18)
_cell_length_c                   14.4400(16)
_cell_measurement_reflns_used    1255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.29
_cell_measurement_theta_min      2.91
_cell_volume                     3186.9(15)
_computing_cell_refinement       'Bruker smart'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0964
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12736
_diffrn_reflns_theta_full        22.83
_diffrn_reflns_theta_max         22.83
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    6.109
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0669
_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)+(0.1467P)²+4.6859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                1579
_reflns_number_total             2175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25807b.txt
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Empirical'
changed to 'empirical' 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      C2/c
_cod_database_code               7208762
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.40962(11) 0.12337(9) 0.29240(11) 0.0291(5) Uani 1 1 d .
Br5A Br 0.07480(10) -0.09838(10) 0.18372(10) 0.0586(6) Uani 1 1 d .
Br5B Br 0.17375(14) 0.34769(12) 0.39262(12) 0.0869(8) Uani 1 1 d .
O31A O 0.3322(5) -0.0812(5) 0.6332(6) 0.0346(18) Uani 1 1 d .
O31B O 0.4906(5) 0.1759(4) 0.4508(6) 0.0332(18) Uani 1 1 d .
O32B O 0.5909(6) 0.2632(5) 0.4278(6) 0.045(2) Uani 1 1 d .
O32A O 0.4750(6) -0.0393(5) 0.6388(6) 0.0376(19) Uani 1 1 d .
N1A N 0.3247(6) 0.0459(5) 0.3358(7) 0.031(2) Uani 1 1 d .
N1B N 0.2876(7) 0.2078(5) 0.2461(7) 0.036(2) Uani 1 1 d .
C2A C 0.3651(9) 0.0275(7) 0.4398(8) 0.034(3) Uani 1 1 d .
H2A H 0.4247 0.0532 0.4902 0.040 Uiso 1 1 calc R
C2B C 0.2208(9) 0.2202(7) 0.1414(8) 0.037(3) Uani 1 1 d .
H2B H 0.2327 0.1960 0.0909 0.045 Uiso 1 1 calc R
C3A C 0.3222(8) -0.0286(6) 0.4765(8) 0.029(2) Uani 1 1 d .
C3B C 0.1346(9) 0.2678(6) 0.1052(8) 0.034(3) Uani 1 1 d .
C4A C 0.2282(8) -0.0631(7) 0.3999(9) 0.038(3) Uani 1 1 d .
H4A H 0.1929 -0.0968 0.4207 0.045 Uiso 1 1 calc R
C4B C 0.1178(10) 0.3074(8) 0.1790(10) 0.051(3) Uani 1 1 d .
H4B H 0.0621 0.3411 0.1573 0.061 Uiso 1 1 calc R
C5A C 0.1904(8) -0.0452(7) 0.2932(8) 0.036(3) Uani 1 1 d .
C5B C 0.1888(10) 0.2940(8) 0.2875(9) 0.048(3) Uani 1 1 d .
C6A C 0.2385(9) 0.0100(7) 0.2643(9) 0.040(3) Uani 1 1 d .
H6A H 0.2097 0.0227 0.1920 0.048 Uiso 1 1 calc R
C6B C 0.2709(10) 0.2454(7) 0.3177(10) 0.043(3) Uani 1 1 d .
H6B H 0.3170 0.2379 0.3906 0.052 Uiso 1 1 calc R
C31A C 0.3812(9) -0.0514(6) 0.5928(9) 0.035(3) Uani 1 1 d .
C31B C 0.5657(9) 0.2230(7) 0.4853(9) 0.033(3) Uani 1 1 d .
O1 O 0.5000 0.1930(6) 0.2500 0.033(2) Uani 1 2 d S
H1A H 0.4552 0.2266 0.1899 0.050 Uiso 1 1 d R
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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O32A Co1 O31A 98.9(3) 5_656 6
O32A Co1 O1 90.9(3) 5_656 .
O31A Co1 O1 87.5(2) 6 .
O32A Co1 N1A 85.3(3) 5_656 .
O31A Co1 N1A 91.6(3) 6 .
O1 Co1 N1A 175.9(3) . .
O32A Co1 N1B 169.8(3) 5_656 .
O31A Co1 N1B 88.5(3) 6 .
O1 Co1 N1B 96.5(3) . .
N1A Co1 N1B 87.4(3) . .
O32A Co1 O31B 83.7(3) 5_656 .
O31A Co1 O31B 175.3(3) 6 .
O1 Co1 O31B 88.5(2) . .
N1A Co1 O31B 92.5(3) . .
N1B Co1 O31B 89.4(3) . .
C31A O31A Co1 120.9(7) . 6_556
C31B O31B Co1 126.1(7) . .
C31A O32A Co1 126.6(7) . 5_656
C6A N1A C2A 118.2(9) . .
C6A N1A Co1 123.3(7) . .
C2A N1A Co1 118.2(7) . .
C2B N1B C6B 117.7(10) . .
C2B N1B Co1 119.3(7) . .
C6B N1B Co1 122.8(7) . .
N1A C2A C3A 123.3(10) . .
N1A C2A H2A 118.3 . .
C3A C2A H2A 118.3 . .
N1B C2B C3B 122.7(10) . .
N1B C2B H2B 118.7 . .
C3B C2B H2B 118.7 . .
C2A C3A C4A 117.5(10) . .
C2A C3A C31A 118.3(10) . .
C4A C3A C31A 124.1(10) . .
C4B C3B C2B 119.6(10) . .
C4B C3B C31B 122.9(11) . 8_455
C2B C3B C31B 117.4(10) . 8_455
C5A C4A C3A 117.8(10) . .
C5A C4A H4A 121.1 . .
C3A C4A H4A 121.1 . .
C3B C4B C5B 116.6(12) . .
C3B C4B H4B 121.7 . .
C5B C4B H4B 121.7 . .
C6A C5A C4A 120.4(10) . .
C6A C5A Br5A 118.6(8) . .
C4A C5A Br5A 121.0(8) . .
C6B C5B C4B 120.8(12) . .
C6B C5B Br5B 119.9(9) . .
C4B C5B Br5B 119.2(9) . .
N1A C6A C5A 122.4(10) . .
N1A C6A H6A 118.8 . .
C5A C6A H6A 118.8 . .
N1B C6B C5B 122.5(11) . .
N1B C6B H6B 118.8 . .
C5B C6B H6B 118.8 . .
O32A C31A O31A 126.8(10) . .
O32A C31A C3A 115.2(10) . .
O31A C31A C3A 118.0(10) . .
O31B C31B O32B 125.9(10) . .
O31B C31B C3B 118.3(10) . 8_556
O32B C31B C3B 115.7(10) . 8_556
Co1 O1 Co1 112.1(5) . 2_655
Co1 O1 H1A 109.2 . .
Co1 O1 H1A 109.2 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O32A 2.073(8) 5_656
Co1 O31A 2.106(7) 6
Co1 O1 2.116(6) .
Co1 N1A 2.140(9) .
Co1 N1B 2.154(8) .
Co1 O31B 2.163(7) .
Br5A C5A 1.885(11) .
Br5B C5B 1.881(12) .
O31A C31A 1.258(13) .
O31A Co1 2.106(7) 6_556
O31B C31B 1.264(13) .
O32B C31B 1.272(13) .
O32A C31A 1.238(13) .
O32A Co1 2.073(8) 5_656
N1A C6A 1.329(14) .
N1A C2A 1.340(13) .
N1B C2B 1.342(13) .
N1B C6B 1.343(14) .
C2A C3A 1.397(15) .
C2A H2A 0.9300 .
C2B C3B 1.388(16) .
C2B H2B 0.9300 .
C3A C4A 1.409(15) .
C3A C31A 1.498(15) .
C3B C4B 1.387(16) .
C3B C31B 1.509(15) 8_455
C4A C5A 1.378(15) .
C4A H4A 0.9300 .
C4B C5B 1.396(17) .
C4B H4B 0.9300 .
C5A C6A 1.375(15) .
C5B C6B 1.363(17) .
C6A H6A 0.9300 .
C6B H6B 0.9300 .
C31B C3B 1.509(15) 8_556
O1 Co1 2.116(6) 2_655
O1 H1A 0.9700 .
