<i>catena</i>-Poly[[[bis[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol-κ^2^<i>N</i>^7^,<i>N</i>^8^]manganese(II)]-μ-naphthalene-1,4-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^4^] naphthalene-1,4-dicarboxylic acid hemisolvate monohydrate]
Li, Heng-Da; Li, Xiu-Ying; Xu, Mao-Liang; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m701–m702; doi:10.1107/S160053680801074X

data_2218070
_publ_section_title
;<i>catena</i>-Poly[[[bis[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol-\k^2^<i>N</i>^7^,<i>N</i>^8^]manganese(II)]-\m-naphthalene-1,4-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
 naphthalene-1,4-dicarboxylic acid hemisolvate monohydrate]
;
_journal_coeditor_code           BX2132
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m701
_journal_page_last               m702
_journal_paper_doi               10.1107/S160053680801074X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Mn (C12 H6 O4) (C19 H12 N4 O)2], 0.5C12 H8 O4, H2 O'
_chemical_formula_moiety         'C50 H30 Mn1 N8 O6, 0.5(C12 H8 O4), H2 O'
_chemical_formula_sum            'C56 H36 Mn N8 O9'
_chemical_formula_weight         1019.87
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis[4-(1<i>H</i>-1,3,7,8-
tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol-
\k^2^<i>N</i>^7^,<i>N</i>^8^]manganese(II)]-\m-naphthalene-1,4-dicarboxylato-
\k^2^<i>O</i>^1^:<i>O</i>^4^] naphthalene-1,4-dicarboxylic acid hemisolvate
monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.398(15)
_cell_length_b                   9.089(2)
_cell_length_c                   20.598(6)
_cell_measurement_reflns_used    24704
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8821(4)
_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, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40785
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         10014
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0782P)^2^+7.7802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                5868
_reflns_number_total             10014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2132.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218070
_cod_database_fobs_code          2218070