Diaquabis{[1-hydroxy-2-(1<i>H</i>-imidazol-3-ium-1-yl)ethane-1,1-diyl]bis(hydrogen phosphonato)}manganese(II)
Zhang, Zai-Chao; Li, Rong-Qing; Zhang, Yu; Acta Crystallographica Section E 65 (2009) m1701–m1702; doi:10.1107/S160053680905065X

data_2224537
_publ_section_title
;Diaquabis{[1-hydroxy-2-(1<i>H</i>-imidazol-3-ium-1-yl)ethane-1,1-diyl]bis(hydrogen
 phosphonato)}manganese(II)
;
_journal_coeditor_code           ZL2255
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1701
_journal_page_last               m1702
_journal_paper_doi               10.1107/S160053680905065X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C5 H9 N2 O7 P2)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H22 Mn N4 O16 P4'
_chemical_formula_sum            'C10 H22 Mn N4 O16 P4'
_chemical_formula_weight         633.14
_chemical_name_systematic
;
Diaquabis{[1-hydroxy-2-(1<i>H</i>-imidazol-3-ium-1-yl)ethane-1,1-
diyl]bis(hydrogen phosphonato)}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
_cell_angle_alpha                105.366(4)
_cell_angle_beta                 110.865(4)
_cell_angle_gamma                97.461(4)
_cell_formula_units_Z            1
_cell_length_a                   7.4408(17)
_cell_length_b                   8.566(2)
_cell_length_c                   9.680(2)
_cell_measurement_reflns_used    584
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.39
_cell_volume                     538.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_correction_T_min  0.7880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         0.492
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0806P)^2^+0.0364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                1543
_reflns_number_total             1829
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2255.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               2224537
_cod_database_fobs_code          2224537