Poly[di-μ-chloro-bis(1,10-phenanthroline)-μ~4~-terephthalato-dimanganese(II)]
Jian-Hua Sun; Tong-Ming Shang; Acta Crystallographica Section E 62 (2006) m2775–m2777; doi:10.1107/S1600536806039134

data_2210678
_publ_section_title
Poly[di-\m-chloro-bis(1,10-phenanthroline)-\m~4~-terephthalato-dimanganese(II)]
_journal_coeditor_code           IS2079
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2775
_journal_page_last               m2777
_journal_paper_doi               10.1107/S1600536806039134
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn2 (C8 H4 O4) Cl2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C32 H20 Cl2 Mn2 N4 O4'
_chemical_formula_sum            'C32 H20 Cl2 Mn2 N4 O4'
_chemical_formula_weight         705.30
_chemical_name_systematic
Poly[di-\m-chloro-bis(1,10-phenanthroline)-\m~4~-terephthalato-dimanganese(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.949(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.997(2)
_cell_length_b                   10.4104(9)
_cell_length_c                   16.2512(18)
_cell_measurement_reflns_used    2178
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.37
_cell_volume                     2801.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10077
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.8211
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0266P)^2^+8.647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                2409
_reflns_number_total             2553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2079.cif
_cod_data_source_block           I
_cod_original_cell_volume        2801.2(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210678
_cod_database_fobs_code          2210678