Bis(N-adamantyl-N′-ethylimidazolium) tetrabromidomanganate(II)
Giltzau, Niels Ole; Köckerling, Martin; IUCrData 5 (2020) x200261–; doi:10.1107/S2414314620002618

data_1557436
_publ_section_title
;
 Bis(N-adamantyl-N&#x2032;-ethylimidazolium) tetrabromidomanganate(II)
;
_journal_coeditor_code           WM4124
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x200261
_journal_paper_doi               10.1107/S2414314620002618
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '(C15 H23 N2)2 [Mn Br4]'
_chemical_formula_moiety         '2(C15 H23 N2 +), Br4 Mn 2-'
_chemical_formula_sum            'C30 H46 Br4 Mn N4'
_chemical_formula_weight         837.29
_chemical_name_systematic
;
Bis(<i>N</i>-adamantyl-<i>N</i>'-ethylimidazolium) tetrabromidomanganate(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'ciftab-2016 (M. K\"ockerling, 2016)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0200(10)
_cell_length_b                   18.7420(10)
_cell_length_c                   19.7400(10)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.305
_cell_measurement_theta_min      2.3525
_cell_volume                     6666.8(6)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2019)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX KappaII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            182157
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.061
_exptl_absorpt_coefficient_mu    5.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al</i>., 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    none
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+8.9922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                5029
_reflns_number_total             5883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4124sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6666.6(7)
_cod_database_code               1557436
_cod_database_fobs_code          1557436
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.780
_shelx_hkl_checksum              9064
_shelx_res_checksum              56136
_shelxl_version_number           201.4