[2-(2,2':4',2''-Terpyridin-6'-yl-κ^2^<i>N</i>^1^,<i>N</i>^1'^)benzoato-κ<i>O</i>]manganese(II) trihydrate
Liu, Xinzheng; Acta Crystallographica Section E 69 (2013) m204–; doi:10.1107/S1600536813006004

data_2237625
_publ_section_title
;
 [2-(2,2':4',2''-Terpyridin-6'-yl-\k^2^<i>N</i>^1^,<i>N</i>^1'^)benzoato-\k<i>O</i>]manganese(II)
 trihydrate
;
_journal_coeditor_code           HB7038
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m204
_journal_paper_doi               10.1107/S1600536813006004
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mn (C22 H14 N3 O2)2], 3H2 O'
_chemical_formula_moiety         'C44 H28 Mn N6 O4, 3(H2 O)'
_chemical_formula_sum            'C44 H34 Mn N6 O7'
_chemical_formula_weight         813.71
_chemical_name_systematic
'[2-(2,2':4',2''-Terpyridin-6'-yl-\k^2^<i>N</i>^1^,<i>N</i>^1'^)benzoato-\k<i>O</i>]manganese(II) trihydrate'
_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                82.79(3)
_cell_angle_beta                 84.19(3)
_cell_angle_gamma                70.59(3)
_cell_formula_units_Z            2
_cell_length_a                   11.157(2)
_cell_length_b                   12.141(2)
_cell_length_c                   15.517(3)
_cell_measurement_reflns_used    6746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.03
_cell_volume                     1962.8(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (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      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16229
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.9539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.575
_refine_diff_density_min         -2.696
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         6746
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      3.338
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0930
_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^)+(0.1390P)^2^+1.6146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2711
_reflns_number_gt                4043
_reflns_number_total             6746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7038.cif
_cod_data_source_block           I
_cod_original_cell_volume        1962.7(7)
_cod_database_code               2237625
_cod_database_fobs_code          2237625