Poly[chlorido(μ~3~-1,2,4-triazolato)manganese(II)]
Gao, Yuxiang; Wang, Libin; Hao, Xiangrong; Acta Crystallographica Section E 63 (2007) m2142–m2142; doi:10.1107/S1600536807032886

data_2214572
_publ_section_title
;
 Poly[chlorido(\m~3~-1,2,4-triazolato)manganese(II)]
;
_journal_coeditor_code           CF2116
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2142
_journal_page_last               m2142
_journal_paper_doi               10.1107/S1600536807032886
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C2 H2 N3) Cl]'
_chemical_formula_moiety         'C2 H2 Cl Mn N3'
_chemical_formula_sum            'C2 H2 Cl Mn N3'
_chemical_formula_weight         158.46
_chemical_name_systematic
;
Poly[chlorido(\m~3~-1,2,4-triazolato)manganese(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.7833(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.277(2)
_cell_length_b                   9.6631(10)
_cell_length_c                   8.6724(10)
_cell_measurement_reflns_used    1032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.13
_cell_volume                     518.38(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4328
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.918
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.976
_refine_ls_extinction_coef       0.073(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Bruker, 2001)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0830P)^2^+3.8904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                931
_reflns_number_total             1032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2116.cif
_cod_data_source_block           I
_cod_original_cell_volume        518.34(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214572
_cod_database_fobs_code          2214572