<i>catena</i>-Poly[[[bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-μ-9,10-dioxoanthracene-1,5-disulfonato-κ^2^<i>O</i>^1^:<i>O</i>^5^] tetrahydrate]
Jia, Jia; Feng, Wen; Zhao, Hong-Kun; Yang, En-Cui; Acta Crystallographica Section E 65 (2009) m695–m696; doi:10.1107/S1600536809019503

data_2222075
_publ_section_title
;<i>catena</i>-Poly[[[bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)]-\m-9,10-dioxoanthracene-1,5-disulfonato-\k^2^<i>O</i>^1^:<i>O</i>^5^]
 tetrahydrate]
;
_journal_coeditor_code           IM2118
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m695
_journal_page_last               m696
_journal_paper_doi               10.1107/S1600536809019503
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C14 H6 O8 S2) (C12 H8 N2)2] , 4H2 O'
_chemical_formula_moiety         'C38 H22 Mn N4 O8 S2 , 4H2 O'
_chemical_formula_sum            'C38 H30 Mn N4 O12 S2'
_chemical_formula_weight         853.74
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')manganese(II)]-\m-9,10-dioxoanthracene-1,5-
disulfonato-\k^2^<i>O</i>^1^:<i>O</i>^5^] tetrahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                105.9620(10)
_cell_angle_beta                 103.0500(10)
_cell_angle_gamma                93.1200(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8882(9)
_cell_length_b                   9.5780(10)
_cell_length_c                   11.0160(10)
_cell_measurement_reflns_used    3691
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.23
_cell_volume                     871.54(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt,
1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4767
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.8375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             439
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.3551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                2751
_reflns_number_total             3042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2118.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_cell_volume        871.5(2)
_cod_database_code               2222075
_cod_database_fobs_code          2222075