Poly[[[aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-μ-croconato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] monohydrate]: a one-dimensional coordination polymer connected by hydrophilic‒hydrophilic and lipophilic‒lipophilic interactions at 135K
Chen, Hong-Feng; Fang, Qi; Chen, Hong-Yu; Yu, Wen-Tao; Weng, Lin-Hong; Acta Crystallographica Section C 66 (2010) m97–m100; doi:10.1107/S0108270110006979

data_2017616
_publ_section_title
;
 Poly[[[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')manganese(II)]-\m-croconato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''']
 monohydrate]: a one-dimensional coordination polymer connected by
 hydrophilic--hydrophilic and lipophilic--lipophilic interactions at
 135K
;
_journal_coeditor_code           LN3137
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m97
_journal_page_last               m100
_journal_paper_doi               10.1107/S0108270110006979
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C5 O5) (C10 H8 N2) (H2 O)] , H2 O'
_chemical_formula_moiety         'C15 H10 Mn N2 O6 , H2 O'
_chemical_formula_sum            'C15 H12 Mn N2 O7'
_chemical_formula_weight         387.21
_chemical_name_systematic
;
Poly[[[aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')manganese(II)]-\m-
croconato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] 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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.8460(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3363(2)
_cell_length_b                   9.36220(10)
_cell_length_c                   14.4053(2)
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    135.0(10)
_cell_measurement_theta_max      33.11
_cell_measurement_theta_min      2.62
_cell_volume                     1477.84(4)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008) and DIAMOND (Brandenburg, 2008)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      135.0(10)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33771
_diffrn_reflns_theta_full        32.99
_diffrn_reflns_theta_max         32.99
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.7898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.311
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.6657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                5142
_reflns_number_total             5570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3137.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017616
_cod_database_fobs_code          2017616