trans-Dibromidotetrakis(5-methyl-1H-pyrazole-κN 2)manganese(II)
Athan, Manikumar; Krishnan, Soundararajan; Loganathan, Nagarajan; IUCrData 9 (2024) x240237–; doi:10.1107/S2414314624002372

data_1571268
_publ_section_title
;
 trans-Dibromidotetrakis(5-methyl-1H-pyrazole-\kN 2)manganese(II)
;
_journal_coeditor_code           ZL4064
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x240237
_journal_paper_doi               10.1107/S2414314624002372
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Mn Br2 (C4 H6 N2)4]'
_chemical_formula_moiety         'C16 H24 Br2 Mn N8'
_chemical_formula_sum            'C16 H24 Br2 Mn N8'
_chemical_formula_weight         543.19
_chemical_name_systematic
;
<i>trans</i>-Dibromidotetrakis(5-methyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)\
manganese(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90.707(4)
_cell_angle_beta                 106.138(4)
_cell_angle_gamma                114.285(5)
_cell_formula_units_Z            1
_cell_length_a                   7.6288(3)
_cell_length_b                   8.7530(4)
_cell_length_c                   9.3794(4)
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.9980
_cell_measurement_theta_min      3.0650
_cell_volume                     542.62(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows2020.3 (Farrugia, 2012), Diamond 3.2k (Brandenburg et al.,
2014)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11690
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.898
_diffrn_reflns_theta_min         3.082
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 20
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.308
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.70618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2017)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       block
_exptl_crystal_F_000             271
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+0.1264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                2115
_reflns_number_total             2574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4064.cif
_cod_data_source_block           I
_cod_database_code               1571268
_shelx_estimated_absorpt_t_min   0.528
_shelx_estimated_absorpt_t_max   0.626
_shelx_hkl_checksum              45114
_shelx_res_checksum              80319