<i>catena</i>-Poly[[[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol]manganese(II)]-μ-benzene-1,4-dicarboxylato]
Guang-Bo Che; Xian-Feng Lin; Chun-Bo Liu; Acta Crystallographica Section E 62 (2006) m1456–m1458; doi:10.1107/S1600536806019854

data_2209199
_publ_section_title
<i>catena</i>-Poly[[[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol]manganese(II)]-\m-benzene-1,4-dicarboxylato]
_journal_coeditor_code           HB2070
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1456
_journal_page_last               m1458
_journal_paper_doi               10.1107/S1600536806019854
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C8 H4 O4) (C19 H12 N4 O)2]'
_chemical_formula_moiety         'C46 H28 Mn N8 O6'
_chemical_formula_sum            'C46 H28 Mn N8 O6'
_chemical_formula_weight         843.70
_chemical_name_systematic
;
catena-Poly[[[4-(1H-1,3,7,8-tetraazacyclopenta[l]phenanthren-2-
yl)phenol]manganese(II)]-\m-benzene-1,4-dicarboxylato]
;
_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                61.77(3)
_cell_angle_beta                 78.55(3)
_cell_angle_gamma                75.90(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1936(18)
_cell_length_b                   10.515(2)
_cell_length_c                   11.056(2)
_cell_measurement_reflns_used    7067
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.26
_cell_volume                     908.9(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8954
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             433
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.512
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0636P)^2^+0.1901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                3064
_reflns_number_total             4106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2070.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        909.0(4)
_cod_database_code               2209199
_cod_database_fobs_code          2209199