A chiral manganese‒potassium heterometallic MOF with an unusual (3,7)-connected network
Lv, Yao-Kang; Zhan, Cai-Hong; Feng, Yun-Long; CrystEngComm 12 (2010) 3052–; doi:10.1039/b925546j

data_7212340
_publ_section_title
;
 A chiral manganese--potassium heterometallic MOF with an unusual
 (3,7)-connected network
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3052
_journal_paper_doi               10.1039/b925546j
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C12 H16 I3 K Mn O15'
_chemical_formula_sum            'C12 H16 I3 K Mn O15'
_chemical_formula_weight         874.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                91.713(3)
_cell_angle_beta                 93.054(3)
_cell_angle_gamma                97.672(3)
_cell_formula_units_Z            1
_cell_length_a                   5.8478(3)
_cell_length_b                   9.1080(5)
_cell_length_c                   11.0349(6)
_cell_measurement_reflns_used    3340
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      1.85
_cell_volume                     581.24(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEXII (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.1396
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7126
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.799
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             411
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.024
_refine_diff_density_max         2.331
_refine_diff_density_min         -4.043
_refine_diff_density_rms         0.479
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0002P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                1823
_reflns_number_total             2511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b925546j.txt
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     'P1 '
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7212340