Aqua(hippurato)bis(1,10-phenanthroline)manganese(II) perchlorate trihydrate
Gui-Quan Guo; Fu-Ping Chen; Xian-Wen Wang; Bo Hu; Jing-Zhong Chen; Acta Crystallographica Section E 62 (2006) m2706–m2708; doi:10.1107/S1600536806038177

data_2210710
_publ_section_title
;
 Aqua(hippurato)bis(1,10-phenanthroline)manganese(II) perchlorate
 trihydrate
;
_journal_coeditor_code           LH2182
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2706
_journal_page_last               m2708
_journal_paper_doi               10.1107/S1600536806038177
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Mn (C9 H7 N O3) (C12 H10 N2)2 (H2 O)] Cl O4, 3H2 O'
_chemical_formula_moiety         'C33 H26 Mn N5 O4 +, Cl O4 -, 3H2 O'
_chemical_formula_sum            'C33 H32 Cl Mn N5 O11'
_chemical_formula_weight         765.03
_chemical_name_systematic
;
Aqua(hippurato)bis(1,10-phenanthroline)manganese(II) perchlorate trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.7740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1328(12)
_cell_length_b                   16.0110(14)
_cell_length_c                   16.8357(14)
_cell_measurement_reflns_used    3200
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     3537.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXS97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.35
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
;
Bruker SMART CCD 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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25123
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.221
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8777
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0595P)^2^+0.3436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                4663
_reflns_number_total             8777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2182.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210710
_cod_database_fobs_code          2210710