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_7033492
_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 H14 B2 Br6 Fe N6 O6'
_chemical_formula_sum            'C14 H18 B2 Br6 Fe N6 O6'
_chemical_formula_weight         923.27
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.528(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.213(10)
_cell_length_b                   24.04(3)
_cell_length_c                   8.220(14)
_cell_measurement_reflns_used    1843
_cell_measurement_temperature    290
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.85
_cell_volume                     1412(3)
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         0.847
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.061
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1483 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.4232.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1631
_reflns_number_total             2794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03082f2.cif
_cod_data_source_block           290
_cod_depositor_comments
'Adding full bibliography for 7033492--7033506.cif.'
_cod_database_code               7033492
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Shared sites
{H4B, H4C}
2. Others
 Fixed Sof: O1A(0.5) O1B(0.5) O2B(0.5) H4A(0.5) H4B(0.5) H4C(0.5) H4D(0.5)
 C5A(0.5) O2A(0.5) O3A(0.5) O3B(0.5) C5C(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5)
 H7BC(0.5) N3B(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5)
 C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) N1B(0.5) N2A(0.5) N2B(0.5) N1A(0.5)
 N3A(0.5)
 Fixed U12: Fe1(0)
 Fixed U23: Fe1(0)
 Fixed Uiso: H4A(0.066) H4B(0.066) H4C(0.066) H4D(0.066) C5A(0.08) C5C(0.08)
 C7B(0.08) H7BA(0.12) H7BB(0.12) H7BC(0.12) C6B(0.08) H6BA(0.096) H6BB(0.096)
 C6A(0.08) H6AA(0.096) H6AB(0.096) C7A(0.08) H7AA(0.12) H7AB(0.12) H7AC(0.12)
 Fixed X: H4A(0.3051) H4B(0.417) H4C(0.4156) H4D(0.1982) H7BA(-0.0958) H7BB(-
 0.1715) H7BC(-0.0911) H6BA(0.207) H6BB(0.1263) H6AA(0.2865) H6AB(0.4834)
 H7AA(0.3196) H7AB(0.3539) H7AC(0.1572)
 Fixed Y: H4A(-0.0441) H4B(-0.0426) H4C(-0.0429) H4D(-0.0442) Fe1(-0.25)
 H7BA(0.0713) H7BB(0.0179) H7BC(0.0138) H6BA(0.0353) H6BB(0.0394) H6AA(0.0466)
 H6AB(0.0308) H7AA(0.0835) H7AB(0.0239) H7AC(0.0397)
 Fixed Z: H4A(-0.3062) H4B(-0.0887) H4C(-0.0865) H4D(-0.1916) H7BA(-0.1952)
 H7BB(-0.3197) H7BC(-0.1031) H6BA(-0.0539) H6BB(-0.2713) H6AA(-0.321) H6AB(-
 0.2945) H7AA(-0.5641) H7AB(-0.6181) H7AC(-0.6446)
;
_olex2_submission_special_instructions 'No special instructions were received'