<i>trans</i>-Tetrakis[<i>N</i>-(adamantan-1-yl)pyridine-4-carboxamide]dichloridomanganese(II)‒<i>N</i>-(adamantan-1-yl)pyridine-4-carboxamide (1/2)
Wang, Ying-Chun; Acta Crystallographica Section E 68 (2012) m408–; doi:10.1107/S1600536812010124

data_2234201
_publ_section_title
;
 <i>trans</i>-Tetrakis[<i>N</i>-(adamantan-1-yl)pyridine-4-carboxamide]dichloridomanganese(II)--<i>N</i>-(adamantan-1-yl)pyridine-4-carboxamide
 (1/2)
;
_journal_coeditor_code           GW2114
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m408
_journal_paper_doi               10.1107/S1600536812010124
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn Cl2 (C16 H20 N2 O)4], 2C16 H20 N2 O'
_chemical_formula_moiety         'C64 H80 Cl2 Mn N8 O4, 2(C16 H20 N2 O)'
_chemical_formula_sum            'C96 H120 Cl2 Mn N12 O6'
_chemical_formula_weight         1663.88
_chemical_name_systematic
;
<i>trans</i>-Tetrakis[<i>N</i>-(adamantan-1-yl)pyridine-4-
carboxamide]dichloridomanganese(II)--<i>N</i>-(adamantan-1-yl)pyridine-
4-carboxamide (1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.122(9)
_cell_angle_beta                 83.605(9)
_cell_angle_gamma                84.094(10)
_cell_formula_units_Z            1
_cell_length_a                   11.189(4)
_cell_length_b                   11.571(4)
_cell_length_c                   16.921(6)
_cell_measurement_reflns_used    9701
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.20
_cell_volume                     2162.0(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'CCD profile fitting'
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18634
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             887
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                6263
_reflns_number_total             9700
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gw2114.cif
_cod_data_source_block           I
_cod_database_code               2234201
_cod_database_fobs_code          2234201