Poly[[μ~4~-naphthalene-1,4-dicarboxylato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''-μ~2~-naphthalene-1,4-dicarboxylato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''-bis(2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-κ^2^<i>N</i>^7^,<i>N</i>^8^)dimanganese(II)] <i>N</i>,<i>N</i>-dimethylformamide solvate]
Li, Heng-Da; Liu, Yang; Xu, Mao-Liang; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m704–m705; doi:10.1107/S1600536808010787

data_2218228
_publ_section_title
;Poly[[\m~4~-naphthalene-1,4-dicarboxylato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''-\m~2~-naphthalene-1,4-dicarboxylato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''-bis(2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-\k^2^<i>N</i>^7^,<i>N</i>^8^)dimanganese(II)]
 <i>N</i>,<i>N</i>-dimethylformamide solvate]
;
_journal_coeditor_code           RZ2195
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m704
_journal_page_last               m705
_journal_paper_doi               10.1107/S1600536808010787
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn2 (C12 H6 O4)2 (C19 H12 N4)2], C3 H7 N O'
_chemical_formula_moiety         'C62 H36 Mn2 N8 O8, C3 H7 N O'
_chemical_formula_sum            'C65 H43 Mn2 N9 O9'
_chemical_formula_weight         1203.96
_chemical_name_systematic
;
Poly[[\m~4~-naphthalene-1,4-dicarboxylato-
\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''-
\m~2~-naphthalene-1,4-dicarboxylato-
\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''-
bis(2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-
\k^2^<i>N</i>^7^,<i>N</i>^8^)dimanganese(II)]
<i>N</i>,<i>N</i>-dimethylformamide solvate]
;
_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           SHELXL-97
_cell_angle_alpha                105.720(10)
_cell_angle_beta                 100.480(10)
_cell_angle_gamma                101.670(10)
_cell_formula_units_Z            2
_cell_length_a                   9.240(2)
_cell_length_b                   14.852(5)
_cell_length_c                   21.921(5)
_cell_measurement_reflns_used    15789
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2745.1(13)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_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    0.531
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.743
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         9443
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0801
_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^)+(0.1308P)^2^+1.0767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2616
_reflns_number_gt                4800
_reflns_number_total             9443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2195.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2745.0(13)
_cod_database_code               2218228
_cod_database_fobs_code          2218228