Triaqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(3-carboxyphenoxyacetato-κ<i>O</i>)manganese(II) 3-carboxyphenoxyacetate monohydrate
Zhang, Xian-Fa; Gao, Shan; Huo, Li-Hua; Zhao, Jing-Gui; Acta Crystallographica Section E 61 (2005) m2471–m2473; doi:10.1107/S1600536805035336

data_2207663
_publ_section_title
;Triaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(3-carboxyphenoxyacetato-\k<i>O</i>)manganese(II)
 3-carboxyphenoxyacetate monohydrate
;
_journal_coeditor_code           SU6240
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2471
_journal_page_last               m2473
_journal_paper_doi               10.1107/S1600536805035336
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Mn (C9 H7 O5) (C10 H8 N2) (H2 O)3] (C9 H7 O5) , H2 O'
_chemical_formula_moiety         'C19 H21 Mn N2 O8 + , C9 H7 O5 - , H2 O'
_chemical_formula_sum            'C28 H30 Mn N2 O14'
_chemical_formula_weight         673.48
_chemical_name_systematic
;[Triaqua(2,2'-bipyridine-\k^2^N,N')(3-carboxyphenoxyacetato-\kO)manganese(II)]
3-carboxylphenoxyacetate
 monohydrate
;
_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                86.59(3)
_cell_angle_beta                 86.42(3)
_cell_angle_gamma                81.19(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0749(12)
_cell_length_b                   15.428(3)
_cell_length_c                   16.028(3)
_cell_measurement_reflns_used    13697
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     1479.7(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14322
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.2859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                5008
_reflns_number_total             6667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6240.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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               2207663
_cod_database_fobs_code          2207663