Diaqua-2κ^2^<i>O</i>-bis(μ-1-oxido-2-naphthoato)-1:2κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2'^;2:3κ^3^<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^2'^-bis(1-oxido-2-naphthoato)-1κ^1^<i>O</i>^2^,<i>O</i>^2^;3κ^2^<i>O</i>^1^,<i>O</i>^2^-hexapyridine-1κ^2^<i>N</i>,2κ^2^<i>N</i>,3κ^2^<i>N</i>-trimanganese(II/III) pyridine disolvate dihydrate
Yang, Hua; Chen, Yuting; Li, Dacheng; Wang, Daqi; Acta Crystallographica Section E 64 (2008) m1622–m1623; doi:10.1107/S1600536808038439

data_2220259
_publ_section_title
;Diaqua-2\k^2^<i>O</i>-bis(\m-1-oxido-2-naphthoato)-1:2\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2'^;2:3\k^3^<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^2'^-bis(1-oxido-2-naphthoato)-1\k^1^<i>O</i>^2^,<i>O</i>^2^;3\k^2^<i>O</i>^1^,<i>O</i>^2^-hexapyridine-1\k^2^<i>N</i>,2\k^2^<i>N</i>,3\k^2^<i>N</i>-trimanganese(II/III)
 pyridine disolvate dihydrate
;
_journal_coeditor_code           KP2187
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1622
_journal_page_last               m1623
_journal_paper_doi               10.1107/S1600536808038439
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Mn3 (C11 H6 O3)4 (C5 H5 N)6 (H2 O)2], 2H2 O, 2C5 H5 N'
_chemical_formula_moiety         'C74 H58 Mn3 N6 O14, 2(C5 H5 N), 2(H2 O)'
_chemical_formula_sum            'C84 H72 Mn3 N8 O16'
_chemical_formula_weight         1614.32
_chemical_name_systematic
;
Diaqua-2\k^2^<i>O</i>-bis(\m-1-oxido-2-naphthoato)-1:2\k^3^<i>O</i>^1^,
<i>O</i>^2^:<i>O</i>^2'^;2:3\k^3^<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^2'^-bis(1-
oxido-2-naphthoato)-1\k^2^<i>O</i>^1^,<i>O</i>^2^;3\k^2^<i>O</i>^1^,
<i>O</i>^2^-hexapyridine-1\k^2^<i>N</i>,2\k^2^<i>N</i>,3\k^2^<i>N</i>-
trimanganese(II/III) pyridine disolvate dihydrate
;
_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                77.624(3)
_cell_angle_beta                 89.053(4)
_cell_angle_gamma                85.370(4)
_cell_formula_units_Z            1
_cell_length_a                   9.962(3)
_cell_length_b                   10.170(3)
_cell_length_c                   19.812(5)
_cell_measurement_reflns_used    2741
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.076
_cell_measurement_theta_min      2.503
_cell_volume                     1954.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10152
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_correction_T_min  0.7899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             835
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0726P)^2^+0.4474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                3917
_reflns_number_total             6766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2187.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_original_sg_symbol_Hall     1-P
_cod_database_code               2220259
_cod_database_fobs_code          2220259