<i>catena</i>-Poly[[[(1,10-phenanthroline)manganese(II)]-μ-(1-hydroxybenzene-3,5-dicarboxylato)] hydrate]
J. M. S. Skakle; M. R. St J. Foreman; M. J. Plater; Acta Crystallographica Section E 57 (2001) m373–m375; doi:10.1107/S1600536801011758

data_2200446
_publ_section_title
;<i>catena</i>-Poly[[[(1,10-phenanthroline)manganese(II)]-\m-(1-hydroxybenzene-3,5-dicarboxylato)]
 hydrate]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m373
_journal_page_last               m375
_journal_paper_doi               10.1107/S1600536801011758
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C20 H12 Mn N2 O5, H2 O'
_chemical_formula_sum            'C20 H14 Mn N2 O6'
_chemical_formula_weight         433.27
_chemical_name_systematic
;Catena-(\m^2^-(1-Hydroxybenzene-3,5-dicarboxylato-O,O',O'',O''')(1,10-phenanthr
oline)manganese(II)
 hydrate)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.860(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6089(5)
_cell_length_b                   12.2249(7)
_cell_length_c                   17.3057(11)
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.44
_cell_volume                     1788.68(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEX in OSCAIL (McArdle, 1994),
ATOMS (Dowty, 1999) and
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .951
_diffrn_measured_fraction_theta_max .951
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \f-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .059
_diffrn_reflns_av_sigmaI/netI    .0851
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15609
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .781
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .33
_refine_diff_density_min         -.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .85
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .85
_refine_ls_R_factor_all          .090
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0291P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .079
_reflns_number_gt                2944
_reflns_number_total             5186
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6041.cif
_cod_data_source_block           I
_cod_original_cell_volume        1788.68(18)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2200446
_cod_database_fobs_code          2200446