Effects of <i>d</i>-orbital occupancy on the geometry of the trigonal‒bipyramidal complexes [<i>M</i>^II^Cl~3~(Hdabco)(dabco)]~<i>n~</i>, where <i>M</i> is Mn, Co, Ni or Cu and dabco is 1,4-diazabicyclo[2.2.2]octane
Pritchard, Robin G.; Ali, Majid; Munim, Abdul; Uddin, Asma; Acta Crystallographica Section C 62 (2006) m507–m509; doi:10.1107/S0108270106037504

data_2015629
_publ_section_title
;
 Effects of <i>d</i>-orbital occupancy on the geometry of the
 trigonal--bipyramidal complexes
 [<i>M</i>^II^Cl~3~(Hdabco)(dabco)]~<i>n~</i>, where <i>M</i> is Mn,
 Co, Ni or Cu and dabco is 1,4-diazabicyclo[2.2.2]octane
;
_journal_coeditor_code           BC3016
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m507
_journal_page_last               m509
_journal_paper_doi               10.1107/S0108270106037504
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn1 Cl3 (C6 H13 N2) (C6 H12 N2)]'
_chemical_formula_moiety         'C12 H25 Cl3 Mn1 N4'
_chemical_formula_sum            'C12 H25 Cl3 Mn N4'
_chemical_formula_weight         386.65
_chemical_name_systematic
;
(1-aza-4-azoniabicyclo[2.2.2]octane-\kN^1^)
(1,4-diazabicyclo[2.2.2]octane-\kN^1^)trichloromanganese(II)
;
_space_group_IT_number           155
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.601(2)
_cell_length_b                   10.601(2)
_cell_length_c                   12.484(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      12.6
_cell_volume                     1215.0(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1514
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.84
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.8806
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North <i>et al.</i>,  1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             603
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.129
_refine_ls_abs_structure_details 'Flack (1983), 201 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_gt           0.015
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0365
_reflns_number_gt                480
_reflns_number_total             487
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               2015629
_cod_database_fobs_code          2015629