<i>catena</i>-Poly[[(2-phenyl-1<i>H</i>-1,3,7,8,-tetraazacyclopenta[<i>l</i>]phenanthrene)manganese(II)]-μ-succinato]
Liang Wang; Guang-Bo Che; Chun-Bo Liu; Acta Crystallographica Section E 62 (2006) m2406–m2408; doi:10.1107/S1600536806034453

data_2210623
_publ_section_title
<i>catena</i>-Poly[[(2-phenyl-1<i>H</i>-1,3,7,8,-tetraazacyclopenta[<i>l</i>]phenanthrene)manganese(II)]-\m-succinato]
_journal_coeditor_code           HB2131
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2406
_journal_page_last               m2408
_journal_paper_doi               10.1107/S1600536806034453
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C4 H4 O4) (C19 H12 N4)]'
_chemical_formula_moiety         'C23 H14 Mn N4 O4'
_chemical_formula_sum            'C23 H14 Mn N4 O4'
_chemical_formula_weight         465.32
_chemical_name_systematic
;
catena-poly[[(2-phenyl-1H-1,3,7,8,-
tetraazacyclopenta[l]phenanthrene)manganese(II)]-\m-succinato]
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.920(3)
_cell_length_b                   9.879(2)
_cell_length_c                   28.548(6)
_cell_measurement_reflns_used    19650
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     3925.8(14)
_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 0.994
_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  0.1033
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36189
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0524P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2470
_reflns_number_total             4487
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2131.cif
_cod_data_source_block           I
_cod_original_cell_volume        3925.9(14)
_cod_database_code               2210623
_cod_database_fobs_code          2210623