<i>catena</i>-Poly[[<i>trans</i>-bis(1,3-benzothiazole-κ<i>N</i>)manganese(II)]-di-μ-chlorido]
Bouchareb, Hasna; Benmebarek, Sabrina; Bouacida, Sofiane; Merazig, Hocine; Boudraa, Mhamed; Acta Crystallographica Section E 70 (2014) m275–; doi:10.1107/S1600536814014159

data_2239712
_publ_section_title
;
 <i>catena</i>-Poly[[<i>trans</i>-bis(1,3-benzothiazole-\k<i>N</i>)manganese(II)]-di-\m-chlorido]
;
_journal_coeditor_code           LH5716
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m275
_journal_paper_doi               10.1107/S1600536814014159
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mn Cl2 (C7 H5 N S)2]'
_chemical_formula_moiety         'C14 H10 Cl2 Mn N2 S2'
_chemical_formula_sum            'C14 H10 Cl2 Mn N2 S2'
_chemical_formula_weight         396.22
_chemical_name_systematic
<i>catena</i>-Poly[[<i>trans</i>-bis(1,3-benzothiazole-\k<i>N</i>)manganese(II)]-di-\m-chlorido]
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.761(6)
_cell_length_b                   14.761(6)
_cell_length_c                   7.170(3)
_cell_measurement_reflns_used    1270
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      3.09
_cell_volume                     1562.3(11)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
and DIAMOND (Brandenburg & Berndt, 2001)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15714
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.2805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                685
_reflns_number_total             918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5716sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1562.3(14)
_cod_database_code               2239712
_cod_database_fobs_code          2239712