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_7033495
_publ_section_title
;
 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                 120.32
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2708(18)
_cell_length_b                   24.252(5)
_cell_length_c                   16.382(4)
_cell_measurement_reflns_used    2537
_cell_measurement_temperature    250
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.85
_cell_volume                     2836.5(11)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       '\w and \f 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     0.2174
_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       -10
_diffrn_reflns_number            7822
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.73
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    9.024
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.1190
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.162
_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         1.354
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       0.00098(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         7823
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.2435
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                2731
_reflns_number_total             7823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03082f2.cif
_cod_data_source_block           250
_cod_depositor_comments
'Adding full bibliography for 7033492--7033506.cif.'
_cod_database_code               7033495
_olex2_refinement_description
;
1. Others
 Fixed Sof: H8AA(0.5) H8AB(0.5) H8BC(0.5) H8BD(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) H12A(0.5) H12B(0.5) H12C(0.5) H12D(0.5)
 C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C10A(0.5)
 H10D(0.5) H10E(0.5) H10F(0.5) C9A(0.5) H9AA(0.5) H9AB(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: H7A(0.041) H7B(0.041) H8AA(0.077) H8AB(0.077) H8BC(0.077)
 H8BD(0.077) H9A(0.112) H9B(0.112) H10A(0.112) H10B(0.112) H10C(0.112)
 H11A(0.043) H11B(0.043) H12A(0.071) H12B(0.071) H12C(0.071) H12D(0.071)
 H13A(0.13) H13B(0.13) H14A(0.131) H14B(0.131) H14C(0.131) H10D(0.112)
 H10E(0.112) H10F(0.112) H9AA(0.112) H9AB(0.112) H13C(0.13) H13D(0.13)
 H14D(0.131) H14E(0.131) H14F(0.131)
 Fixed X: H7A(0.7543) H7B(0.9714) H8AA(0.6978) H8AB(0.9152) H8BC(0.8888)
 H8BD(0.6789) H9A(0.6743) H9B(0.8921) H10A(0.6259) H10B(0.8429) H10C(0.721)
 H11A(0.8432) H11B(0.9221) H12A(0.6133) H12B(0.5365) H12C(0.6088) H12D(0.531)
 H13A(0.6593) H13B(0.6498) H14A(0.3226) H14B(0.4256) H14C(0.4076) H10D(0.7295)
 H10E(0.7969) H10F(0.9457) H9AA(0.9688) H9AB(0.7562) H13C(0.7441) H13D(0.6376)
 H14D(0.4336) H14E(0.3695) H14F(0.3272)
 Fixed Y: H7A(0.0426) H7B(0.0454) H8AA(0.058) H8AB(0.0499) H8BC(0.0603)
 H8BD(0.0474) H9A(-0.0364) H9B(-0.0444) H10A(-0.0166) H10B(-0.0236) H10C(-
 0.0753) H11A(0.4544) H11B(0.4547) H12A(0.4434) H12B(0.4444) H12C(0.4463)
 H12D(0.4472) H13A(0.5292) H13B(0.535) H14A(0.5182) H14B(0.5668) H14C(0.5683)
 H10D(-0.073) H10E(-0.0178) H10F(-0.0626) H9AA(-0.0264) H9AB(-0.0385)
 H13C(0.5374) H13D(0.5386) H14D(0.5236) H14E(0.5675) H14F(0.5041)
 Fixed Z: H7A(0.4513) H7B(0.5263) H8AA(0.5805) H8AB(0.6501) H8BC(0.6461)
 H8BD(0.5685) H9A(0.5274) H9B(0.5999) H10A(0.6523) H10B(0.7249) H10C(0.668)
 H11A(0.5514) H11B(0.481) H12A(0.3523) H12B(0.4227) H12C(0.3497) H12D(0.4209)
 H13A(0.3612) H13B(0.4536) H14A(0.314) H14B(0.2938) H14C(0.3855) H10D(0.6611)
 H10E(0.7207) H10F(0.7314) H9AA(0.6233) H9AB(0.5529) H13C(0.4077) H13D(0.467)
 H14D(0.25) H14E(0.2995) H14F(0.3026)
;
_olex2_submission_special_instructions 'No special instructions were received'