5-<i>n</i>-Butylpyridine-2-carboxylate–copper(II) and –iron(III) complexes
Okabe, Nobuo; Muranishi, Yasunori; Wada, Yoshio; Acta Crystallographica Section C 58 (2002) m511–m513; doi:10.1107/S0108270102015615

data_2012999
_publ_section_title
;
 5-<i>n</i>-Butylpyridine-2-carboxylate--copper(II) and --iron(III)
 complexes
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m511
_journal_page_last               m513
_journal_paper_doi               10.1107/S0108270102015615
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe (C10 H12 N O2)3]'
_chemical_formula_moiety         'C30 H36 Fe N3 O6'
_chemical_formula_sum            'C30 H36 Fe N3 O6'
_chemical_formula_weight         590.47
_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                 98.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.946(5)
_cell_length_b                   22.271(5)
_cell_length_c                   14.072(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.2
_cell_volume                     3083.6(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
Rigaku Corporation, 2000)
;
_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
'SIR92 (Altomare et al., 1999) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7678
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.66
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1244.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.55
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7090
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          <0.001
_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         0.225
_reflns_number_gt                2368
_reflns_number_total             7090
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1079.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012999
_cod_database_fobs_code          2012999