Bis(ethanamidinium) (1,10-phenanthroline-2,9-dicarboxylato)manganate(II) heptahydrate
Miao, Yan-Li; Wang, Hong-Bo; Song, Wen-Dong; Acta Crystallographica Section E 69 (2013) m10–m11; doi:10.1107/S1600536812048350

data_2237136
_publ_section_title
;
 Bis(ethanamidinium) (1,10-phenanthroline-2,9-dicarboxylato)manganate(II)
 heptahydrate
;
_journal_coeditor_code           FI2126
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m10
_journal_page_last               m11
_journal_paper_doi               10.1107/S1600536812048350
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C2 H7 N2)2 [Mn (C14 H6 N2 O4)2], 7H2 O'
_chemical_formula_moiety         '2(C2 H7 N2 +), C28 H12 Mn N4 O8 2-, 7(H2 O)'
_chemical_formula_sum            'C32 H40 Mn N8 O15'
_chemical_formula_weight         831.66
_chemical_name_systematic
;
Bis(ethanamidinium) (1,10-phenanthroline-2,9-dicarboxylato)manganate(II)
heptahydrate
;
_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                66.151(5)
_cell_angle_beta                 78.949(5)
_cell_angle_gamma                75.397(5)
_cell_formula_units_Z            2
_cell_length_a                   9.6330(6)
_cell_length_b                   13.8174(7)
_cell_length_c                   15.4828(8)
_cell_measurement_reflns_used    2456
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.4700
_cell_measurement_theta_min      3.8104
_cell_volume                     1814.56(19)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_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      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Agilent Gemini S Ultra CCD'
_diffrn_measurement_method       '\w and \y scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10581
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                4336
_reflns_number_total             5310
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fi2126.cif
_cod_data_source_block           I
_cod_database_code               2237136
_cod_database_fobs_code          2237136