<i>catena</i>-Poly[[tetraaquamanganese(II)]-μ-6,6'-dihydroxy-3,3-diazenediyldibenzoato-κ^2^<i>O</i>:<i>O</i>']
Tang, Yun-Zhi; Tan, Yu-Hui; Cao, Yan-Wen; Acta Crystallographica Section E 63 (2007) m1175–m1176; doi:10.1107/S1600536807012305

data_2212829
_publ_section_title
<i>catena</i>-Poly[[tetraaquamanganese(II)]-\m-6,6'-dihydroxy-3,3-diazenediyldibenzoato-\k^2^<i>O</i>:<i>O</i>']
_journal_coeditor_code           CV2198
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1175
_journal_page_last               m1176
_journal_paper_doi               10.1107/S1600536807012305
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn(C14 H8 N2 O6)2 (H2 O)4]'
_chemical_formula_moiety         'C14 H16 Mn N2 O10'
_chemical_formula_sum            'C14 H16 Mn N2 O10'
_chemical_formula_weight         427.23
_chemical_name_systematic
;
catena-Poly[[tetraaquamanganese(II)]-\m-6,6'-dihydroxy-3,3-
diazenediyldibenzoato-\k^2^O:O']
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.2694(13)
_cell_length_b                   10.2694(13)
_cell_length_c                   30.611(8)
_cell_measurement_reflns_used    935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.09
_cell_volume                     3228.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            18659
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  10
_diffrn_standards_number         2807
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.422
_refine_ls_abs_structure_details 'Flack (1983), 1210 Friedel pairs'
_refine_ls_abs_structure_Flack   0.003(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0368P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                3153
_reflns_number_total             3620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2198.cif
_cod_data_source_block           I
_cod_original_cell_volume        3228.2(10)
_cod_database_code               2212829
_cod_database_fobs_code          2212829