Tetraaquabis[4-(4-pyridyl)benzoato-κ<i>N</i>]manganese(II)
Zeng, Ming-Hua; Wu, Mei-Chun; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m661–m662; doi:10.1107/S1600536806006854

data_2208509
_publ_section_title
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 Tetraaquabis[4-(4-pyridyl)benzoato-\k<i>N</i>]manganese(II)
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_journal_coeditor_code           BT2016
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m661
_journal_page_last               m662
_journal_paper_doi               10.1107/S1600536806006854
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C12 H8 N O2)2 (H2 O)4]'
_chemical_formula_moiety         'C24 H24 Mn N2 O8'
_chemical_formula_sum            'C24 H24 Mn N2 O8'
_chemical_formula_weight         523.39
_chemical_name_systematic
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Tetraaquabis[4-(4-pyridyl)benzoato-\kN]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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.201(2)
_cell_angle_beta                 96.001(3)
_cell_angle_gamma                112.0420(10)
_cell_formula_units_Z            1
_cell_length_a                   6.3442(3)
_cell_length_b                   7.1089(3)
_cell_length_c                   13.2655(6)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.5
_cell_volume                     546.01(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'difference Fourier with Mn1 at (1/2, 1/2, 1/2)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker APEX-II area-detector'
_diffrn_measurement_method       '\f and \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  0.020
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4291
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         3.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             271
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2694
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.036
_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^)+(0.0522P)^2^+0.1086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                2103
_reflns_number_total             2694
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2016.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_database_code               2208509
_cod_database_fobs_code          2208509