<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-{μ-4,4'-[(4-carboxybenzyl)nitrilo]dibenzoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}] monohydrate]
Hu, Jin-Song; Jing, Lei; Song, Xiao-Ming; He, Jie; Acta Crystallographica Section E 68 (2012) m650–m651; doi:10.1107/S1600536812016819

data_2234836
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)]-{\m-4,4'-[(4-carboxybenzyl)nitrilo]dibenzoato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}]
 monohydrate]
;
_journal_coeditor_code           WM2618
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m650
_journal_page_last               m651
_journal_paper_doi               10.1107/S1600536812016819
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C22 H15 N O6) (C12 H8 N2) (H2 O], H2 O'
_chemical_formula_moiety         'C34 H25 Mn N3 O7, H2 O'
_chemical_formula_sum            'C34 H27 Mn N3 O8'
_chemical_formula_weight         660.53
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')manganese(II)]-{\m-4,4'-[(4-
carboxybenzyl)nitrilo]dibenzoato-
\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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.445(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.142(2)
_cell_length_b                   9.6734(13)
_cell_length_c                   21.313(3)
_cell_measurement_reflns_used    2883
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.33
_cell_volume                     2978.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX SMART CCD'
_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  0.1021
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14335
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.453
_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     410
_refine_ls_number_reflns         5235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0787P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                3488
_reflns_number_total             5235
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2618.cif
_cod_data_source_block           I
_cod_original_cell_volume        2978.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234836
_cod_database_fobs_code          2234836