Solvothermal Construction of a Coordination Polymer around in Situ Generated Pyroglutamic Acid: Preparation, Crystal Structure, and Magnetic Behavior of [Mn(C5H6NO3)2]\ιnfty
Siegfried O. H. Gutschke; Daniel J. Price; Annie K. Powell; Paul T. Wood; Inorganic Chemistry 39 (2000) 3705–3707; doi:10.1021/ic9912427

data_4321243
_publ_contact_author
;Dr Paul T Wood
 School of Chemical Sciences
 University of East Anglia
 Norwich
 NR4 7TJ
 UK
;
_publ_contact_author_email       p.wood@uea.ac.uk
_publ_section_title
;
 Solvothermal Construction of a Coordination Polymer around in Situ
 Generated Pyroglutamic Acid: Preparation, Crystal Structure, and Magnetic
 Behavior of [Mn(C5H6NO3)2]\\infty
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3705
_journal_page_last               3707
_journal_paper_doi               10.1021/ic9912427
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C10 H12 Mn N2 O6'
_chemical_formula_sum            'C10 H12 Mn N2 O6'
_chemical_formula_weight         311.16
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.765(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.124(3)
_cell_length_b                   10.028(2)
_cell_length_c                   8.2366(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.0
_cell_measurement_theta_min      31.4
_cell_volume                     1083.9(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1991
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        3.55
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       lump
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_goodness_of_fit_ref   0.0807
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0851
_reflns_number_observed          811
_reflns_number_total             956
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9912427.cif
_cod_data_source_block           ic
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0264P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0264P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1083.9(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4321243