<i>trans</i>-Bis(isoquinoline-3-carboxylato-κ^2^<i>N,O</i>)bis(methanol-κ<i>O</i>)iron(II)
Okabe, Nobuo; Muranishi, Yasunori; Acta Crystallographica Section E 59 (2003) m897–m899; doi:10.1107/S160053680301972X

data_2202580
_publ_section_title
<i>trans</i>-Bis(isoquinoline-3-carboxylato-\k^2^<i>N,O</i>)bis(methanol-\k<i>O</i>)iron(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m897
_journal_page_last               m899
_journal_paper_doi               10.1107/S160053680301972X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C22 H20 Fe N2 O6 '
_chemical_formula_sum            'C22 H20 Fe N2 O6'
_chemical_formula_weight         464.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.798(2)
_cell_length_b                   6.2810(10)
_cell_length_c                   15.045(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      13.2
_cell_volume                     1002.2(3)
_computing_cell_refinement
'MSC/AFC (Molecular Structure Corporation, 1992)'
_computing_data_collection
'MSC/AFC (Molecular Structure Corporation, 1992)'
_computing_data_reduction
'TEXSAN Version 1.11 (Molecular Structure Corporation & Rigaku, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN Version 1.11'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
' SIR97 (Altomare et al., 1999) & DIRDIF94 (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2641
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480.0
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2301
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                1433
_reflns_number_total             2301
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            cv6229.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22 H20 Fe N2 O6 '
_cod_database_code               2202580
_cod_database_fobs_code          2202580