[Fe(C~12~H~8~N~3~O~2~)Cl~2~(<i>R</i>OH)], with <i>R</i> = Me and Et
Kajiwara, Takashi; Ito, Tasuku; Acta Crystallographica Section C 56 (2000) 22–23; doi:10.1107/S010827019901272X

data_2010547
_publ_section_title
;
 [Fe(C~12~H~8~N~3~O~2~)Cl~2~(<i>R</i>OH)], with <i>R</i> = Me and Et
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              22
_journal_page_last               23
_journal_paper_doi               10.1107/S010827019901272X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Fe (C12 H8 N3 O2) Cl2 (C2 H6 O1)]'
_chemical_formula_moiety         'C14 H14 Cl2 Fe N3 O3'
_chemical_formula_sum            'C14 H14 Cl2 Fe N3 O3'
_chemical_formula_weight         399.03
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.7440(10)
_cell_angle_beta                 99.9440(10)
_cell_angle_gamma                110.4830(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5609(6)
_cell_length_b                   8.5998(6)
_cell_length_c                   12.0245(9)
_cell_measurement_reflns_used    3161
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.78
_cell_volume                     791.13(10)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full .979
_diffrn_measured_fraction_theta_max .979
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0352
_diffrn_reflns_av_sigmaI/netI    .0380
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4571
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  .862
_exptl_absorpt_correction_T_min  .688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             406
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .15
_refine_diff_density_max         .37
_refine_diff_density_min         -.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          .033
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.2465P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .075
_reflns_number_gt                2691
_reflns_number_total             3059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            oa1093.cif
_cod_data_source_block           II
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2010547