First iron and cobalt(ii) hexabromoclathrochelates: structural, magnetic, redox, and electrocatalytic behavior.
Dolganov, Alexander V.; Belov, Alexander S.; Novikov, Valentin V.; Vologzhanina, Anna V.; Romanenko, Galina V.; Budnikova, Yulia G.; Zelinskii, Genrikh E.; Buzin, Michail I.; Voloshin, Yan Z.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2476–2487; doi:10.1039/c4dt03082f

data_7033496
_publ_section_title
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 First iron and cobalt(ii) hexabromoclathrochelates: structural, magnetic,
 redox, and electrocatalytic behavior.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2476
_journal_page_last               2487
_journal_paper_doi               10.1039/c4dt03082f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C14 H18 B2 Br6 Fe N6 O6'
_chemical_formula_sum            'C14 H18 B2 Br6 Fe N6 O6'
_chemical_formula_weight         923.27
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.34(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.261(2)
_cell_length_b                   24.238(7)
_cell_length_c                   16.354(5)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    220
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.86
_cell_volume                     2826.1(14)
_computing_data_collection       'Apex II'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1812
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7654
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.057
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.1190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1647 before and 0.0798 after correction.
The Ratio of minimum to maximum transmission is 0.4277.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.369
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         7654
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.2087
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                3147
_reflns_number_total             7654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03082f2.cif
_cod_data_source_block           220
_cod_depositor_comments
'Adding full bibliography for 7033492--7033506.cif.'
_cod_database_code               7033496
_olex2_refinement_description
;
1. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) H12D(0.5) H8AA(0.5) H8AB(0.5)
 H8BC(0.5) H8BD(0.5) C9(0.5) H9A(0.5) H9B(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 C9A(0.5) H9AA(0.5) H9AB(0.5) C10A(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C13A(0.5)
 H13C(0.5) H13D(0.5) C14A(0.5) H14D(0.5) H14E(0.5) H14F(0.5)
 Fixed Uiso: H11A(0.038) H11B(0.038) H7A(0.037) H7B(0.037) H12A(0.066)
 H12B(0.066) H12C(0.066) H12D(0.066) H8AA(0.063) H8AB(0.063) H8BC(0.063)
 H8BD(0.063) H9A(0.085) H9B(0.085) H13A(0.081) H13B(0.081) H10A(0.108)
 H10B(0.108) H10C(0.108) H14A(0.128) H14B(0.128) H14C(0.128) H9AA(0.085)
 H9AB(0.085) H10D(0.108) H10E(0.108) H10F(0.108) H13C(0.081) H13D(0.081)
 H14D(0.128) H14E(0.128) H14F(0.128)
 Fixed X: H11A(0.9192) H11B(0.8487) H7A(0.9692) H7B(0.7513) H12A(0.5411)
 H12B(0.5976) H12C(0.5342) H12D(0.6126) H8AA(0.6955) H8AB(0.9136) H8BC(0.6799)
 H8BD(0.8928) H9A(0.9005) H9B(0.685) H13A(0.6371) H13B(0.6989) H10A(0.6226)
 H10B(0.7066) H10C(0.8366) H14A(0.4043) H14B(0.3282) H14C(0.3791) H9AA(0.9594)
 H9AB(0.7434) H10D(0.786) H10E(0.9256) H10F(0.7075) H13C(0.6357) H13D(0.7162)
 H14D(0.4447) H14E(0.3405) H14F(0.3864)
 Fixed Y: H11A(0.546) H11B(0.5453) H7A(0.9537) H7B(0.9555) H12A(0.5485)
 H12B(0.5599) H12C(0.5565) H12D(0.5499) H8AA(0.9423) H8AB(0.9494) H8BC(0.9506)
 H8BD(0.9408) H9A(1.0401) H9B(1.0335) H13A(0.4569) H13B(0.4682) H10A(1.0197)
 H10B(1.079) H10C(1.0321) H14A(0.475) H14B(0.4931) H14C(0.4305) H9AA(1.0314)
 H9AB(1.0406) H10D(1.082) H10E(1.0361) H10F(1.0239) H13C(0.4671) H13D(0.4604)
 H14D(0.4388) H14E(0.4854) H14F(0.4279)
 Fixed Z: H11A(-0.0237) H11B(0.0502) H7A(0.0249) H7B(-0.0496) H12A(-0.0685)
 H12B(-0.1457) H12C(-0.0797) H12D(-0.1499) H8AA(0.0799) H8AB(0.15) H8BC(0.07)
 H8BD(0.147) H9A(0.1017) H9B(0.0252) H13A(-0.0568) H13B(-0.1329) H10A(0.1501)
 H10B(0.1536) H10C(0.2233) H14A(-0.2515) H14B(-0.184) H14C(-0.1878)
 H9AA(0.1209) H9AB(0.0499) H10D(0.1794) H10E(0.2473) H10F(0.1875) H13C(-0.0224)
 H13D(-0.0915) H14D(-0.21) H14E(-0.1861) H14F(-0.1329)
;
_olex2_submission_special_instructions 'No special instructions were received'