A three-dimensional homochiral metal‒organic framework constructed from manganese(II) with <i>S</i>-carboxymethyl-<i>N</i>-(<i>p</i>-tosyl)-<small>L</small>-cysteine and 4,4'-bipyridine
Xiong, Wei; Su, Yan; Chen, Zilu; Liang, Fupei; Acta Crystallographica Section C 65 (2009) m56–m58; doi:10.1107/S0108270108042637

data_2016954
_publ_section_title
;
 A three-dimensional homochiral metal--organic framework constructed
 from manganese(II) with
 <i>S</i>-carboxymethyl-<i>N</i>-(<i>p</i>-tosyl)-<small>L</small>-cysteine
 and 4,4'-bipyridine
;
_journal_coeditor_code           FA3174
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m56
_journal_page_last               m58
_journal_paper_doi               10.1107/S0108270108042637
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C12 H13 N O6 S2) (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C22 H23 Mn N3 O7 S2'
_chemical_formula_sum            'C22 H23 Mn N3 O7 S2'
_chemical_formula_weight         560.49
_chemical_name_systematic
;
poly[aqua(4,4'-bipyridine)[\m~3~-<i>S</i>-carboxylatomethyl-<i>N</i>-
(<i>p</i>-tosyl)-L-cysteinato]manganese(II)]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.771(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.382(4)
_cell_length_b                   19.375(14)
_cell_length_c                   11.691(9)
_cell_measurement_reflns_used    2042
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.286
_cell_measurement_theta_min      2.739
_cell_volume                     1210.6(16)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
'SAINT (Bruker, 1998) and SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6227
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.506
_refine_ls_abs_structure_details 'Flack (1983), 983 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0957P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                2615
_reflns_number_total             3179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3174.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1210.6(15)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               2016954
_cod_database_fobs_code          2016954