Two unique 8-quinolinato (q) based one dimensional complexes [FeIIMnII(q)4·(H2O)0.25]n and [MnII(q)2]n: synthesis, structures, and magnetism
Li, Bo; Zhang, Jingping; Zhang, Yan; Cui, Shuxin; Li, Wenliang; Wang, Yu; Zhang, Xiaoying; CrystEngComm 13 (2011) 418–; doi:10.1039/c0ce00488j

data_7205392
_publ_section_title
;
 Two unique 8-quinolinato (q) based one dimensional complexes
 [FeIIMnII(q)4&#x00B7;(H2O)0.25]n and [MnII(q)2]n: synthesis,
 structures, and magnetism
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              418
_journal_paper_doi               10.1039/c0ce00488j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2(C36 H24 Fe1 Mn1 N4 O4), 2(H0.50 O0.25)'
_chemical_formula_sum            'C72 H49 Fe2 Mn2 N8 O8.5'
_chemical_formula_weight         1383.77
_chemical_name_systematic
;
?
;
_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                68.520(4)
_cell_angle_beta                 69.688(4)
_cell_angle_gamma                71.439(4)
_cell_formula_units_Z            1
_cell_length_a                   11.5834(5)
_cell_length_b                   12.1886(6)
_cell_length_c                   12.8749(6)
_cell_measurement_reflns_used    4760
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1066
_cell_measurement_theta_min      4.4741
_cell_volume                     1547.77(14)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11355
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.47
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             707
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                3169
_reflns_number_total             5356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00488J.TXT
_cod_data_source_block           CCDC_728429
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1547.77(12)
_cod_original_formula_sum        'C72 H49 Fe2 Mn2 N8 O8.50'
_cod_database_code               7205392