<i>trans</i>-Diaquabis(isoquinoline-1-carboxylato-κ^2^<i>N,O</i>)iron(II) dihydrate
Muranishi, Yasunori; Okabe, Nobuo; Acta Crystallographica Section E 59 (2003) m883–m885; doi:10.1107/S1600536803019391

data_2202499
_publ_section_title
;
 <i>trans</i>-Diaquabis(isoquinoline-1-carboxylato-\k^2^<i>N,O</i>)iron(II)
 dihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m883
_journal_page_last               m885
_journal_paper_doi               10.1107/S1600536803019391
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Fe (C10 H6 N O2 )2 (H2 O )2 ] , 2H2 O'
_chemical_formula_moiety         'C20 H16 Fe N2 O6, 2(H2 O)'
_chemical_formula_sum            'C20 H20 Fe N2 O8'
_chemical_formula_weight         472.23
_chemical_name_systematic
;
trans-Diaquabis(isoquinoline-1-carboxylato-\k^2^N,O)iron(II) dihydrate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 98.020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.377(3)
_cell_length_b                   5.293(3)
_cell_length_c                   15.230(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.5
_cell_volume                     988.0(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1994)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_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  0.025
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2623
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.82
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2264
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0533P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                1509
_reflns_number_total             2264
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ci6267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H20 Fe N2 O8 '
_cod_database_code               2202499
_cod_database_fobs_code          2202499