<i>catena</i>-Poly[[aqua(4,4'-bipyridine-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-μ-3-(4-carboxylatophenoxy)propionato-κ^3^<i>O</i>:<i>O</i>',<i>O</i>'']
Li-Li Kong; Shan Gao; Li-Hua Huo; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2851–m2851; doi:10.1107/S160053680705218X

data_2215852
_publ_section_title
<i>catena</i>-Poly[[aqua(4,4'-bipyridine-\k^2^<i>N</i>,<i>N</i>')manganese(II)]-\m-3-(4-carboxylatophenoxy)propionato-\k^3^<i>O</i>:<i>O</i>',<i>O</i>'']
_journal_coeditor_code           CI2488
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2851
_journal_page_last               m2851
_journal_paper_doi               10.1107/S160053680705218X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C10 H8 N2) (C10 H8 O5) (H2 O)]'
_chemical_formula_moiety         'C20 H18 Mn N2 O6'
_chemical_formula_sum            'C20 H18 Mn N2 O6'
_chemical_formula_weight         437.30
_chemical_name_systematic
;
catena-Poly[[aqua(4,4'-bipyridine-\k^2^N,N')manganese(II)]-
\m-3-(4-carboxylatophenoxy)propionato-\k^3^O:O',O'']
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7770(3)
_cell_length_b                   16.2626(6)
_cell_length_c                   17.3730(5)
_cell_measurement_reflns_used    13538
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1914.71(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
;
X-SEED (Barbour, 2001) and OLEX (Dolomanov <i>et al.</i>,  2003)
;
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18852
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.304
_refine_ls_abs_structure_details 'Flack (1983), with 1860 Friedel pairs'
_refine_ls_abs_structure_Flack   0.36(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4362
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0533P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                3057
_reflns_number_total             4362
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2488.cif
_cod_data_source_block           I
_cod_database_code               2215852
_cod_database_fobs_code          2215852