[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(benzimidazol-2-ylmethyl)cyclohexane-1,2-<i>trans</i>-diamine]iron(II) bis(perchlorate) methanol solvate
Wu, Gui-Ling; Ou, Chun-Ping; Wang, Feng; Zhang, Jian-Ming; Lan, She-Min; Acta Crystallographica Section E 67 (2011) m531–; doi:10.1107/S1600536811011810

data_2230030
_publ_section_title
;
 [<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(benzimidazol-2-ylmethyl)cyclohexane-1,2-<i>trans</i>-diamine]iron(II)
 bis(perchlorate) methanol solvate
;
_journal_coeditor_code           HY2418
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m531
_journal_paper_doi               10.1107/S1600536811011810
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C38 H38 N10)] (Cl O4)2, C H4 O'
_chemical_formula_moiety         'C38 H38 Fe N10 2+, 2(Cl O4 -), C H4 O'
_chemical_formula_sum            'C39 H42 Cl2 Fe N10 O9'
_chemical_formula_weight         921.58
_chemical_name_systematic
;
[N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)cyclohexane-
1,2-<i>trans</i>-diamine]iron(II) bis(perchlorate) methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 103.1750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3867(6)
_cell_length_b                   15.9145(6)
_cell_length_c                   18.8218(8)
_cell_measurement_reflns_used    8487
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.39
_cell_volume                     4196.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21311
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         7369
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0564
_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^)+(0.1022P)^2^+2.0578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                5765
_reflns_number_total             7369
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2418.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230030
_cod_database_fobs_code          2230030