Setting ambiguity in <i>C</i>2/<i>c</i> with dibromidotetrakis(1<i>H</i>-pyrazole-κ<i>N</i>^2^)manganese(II) as an example
Ruth, Kai; Kunz, Kerstin; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section C 63 (2007) m566–m569; doi:10.1107/S0108270107052419

data_2016301
_publ_section_title
;
 Setting ambiguity in <i>C</i>2/<i>c</i> with
 dibromidotetrakis(1<i>H</i>-pyrazole-\k<i>N</i>^2^)manganese(II) as an
 example
;
_journal_coeditor_code           BG3059
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m566
_journal_page_last               m569
_journal_paper_doi               10.1107/S0108270107052419
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn Br2 (C3 H4 N2)4]'
_chemical_formula_moiety         'C12 H16 Br2 Mn N8'
_chemical_formula_sum            'C12 H16 Br2 Mn N8'
_chemical_formula_weight         487.09
_chemical_name_systematic
;
Dibromidotetrakis(1H-pyrazole-\kN^3^)manganese(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.864(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.430(2)
_cell_length_b                   9.4424(8)
_cell_length_c                   14.725(2)
_cell_measurement_reflns_used    5047
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.5
_cell_volume                     1757.1(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and XP in SHELXTL-Plus (Sheldrick, 1991)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8394
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         3.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.310
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '[MULABS (Spek, 2003; Blessing, 1995)]'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.752
_refine_diff_density_min         -0.833
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1049P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                1207
_reflns_number_total             1644
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3059.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016301
_cod_database_fobs_code          2016301