A Novel Five-Connected BN Topological Network Metal−Organic Framework Mn(II) Cluster Complex
Wang, Xian-Wen; Dong, You-Ren; Zheng, Yue-Qing; Chen, Jing-Zhong; Crystal Growth & Design 7 (2007) 613–; doi:10.1021/cg060940g

data_4504191
_publ_section_title
;
 A Novel Five-Connected BN Topological Network Metal&#x2212;Organic
 Framework Mn(II) Cluster Complex
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              613
_journal_paper_doi               10.1021/cg060940g
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C8 H5 Mn2 N O8'
_chemical_formula_sum            'C8 H5 Mn2 N O8'
_chemical_formula_weight         353.01
_chemical_name_systematic
; 
catena-((\m6-pyridine-2,4,6-carboxylato)- \m3-hydroxy-aqua-di-manganese(II))
;
_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                74.930(7)
_cell_angle_beta                 74.262(8)
_cell_angle_gamma                70.520(7)
_cell_formula_units_Z            2
_cell_length_a                   6.7169(7)
_cell_length_b                   9.0656(8)
_cell_length_c                   9.1565(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     497.03(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \q/2\q
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2854
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.224
_refine_diff_density_max         0.934
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0359
_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^)+(0.1078P)^2^+0.3287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                1955
_reflns_number_total             2275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060940gsi20061222_092755.cif
_cod_data_source_block           Mn4
_cod_database_code               4504191