<i>catena</i>-Poly[[[aqua(1,10-phenanthroline)manganese(II)]-μ-adamantane-1,3-dicarboxylato] monohydrate]
Liu, Jian-Qiang; Huang, Yun-Sheng; Acta Crystallographica Section E 67 (2011) m1541–m1542; doi:10.1107/S1600536811041900

data_2232279
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua(1,10-phenanthroline)manganese(II)]-\m-adamantane-1,3-dicarboxylato]
 monohydrate]
;
_journal_coeditor_code           HB6433
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1541
_journal_page_last               m1542
_journal_paper_doi               10.1107/S1600536811041900
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C12 H14 O4) (C12 H8 N2) (H2 O)], H2 O'
_chemical_formula_moiety         'C24 H24 Mn N2 O5, H2 O'
_chemical_formula_sum            'C24 H26 Mn N2 O6'
_chemical_formula_weight         493.41
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(1,10-phenanthroline)manganese(II)]-
\m-adamantane-1,3-dicarboxylato] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.283(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.248(2)
_cell_length_b                   18.345(3)
_cell_length_c                   9.3908(17)
_cell_measurement_reflns_used    3918
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      1.59
_cell_volume                     2201.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10943
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.8302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0752P)^2^+0.1900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2393
_reflns_number_total             3918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6433.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232279
_cod_database_fobs_code          2232279