Dichloro(methanol-κ<i>O</i>)[(methoxy)tris(1-methyl-1<i>H</i>-imidazol-2-yl)methane-κ^2^<i>N</i>^3^]iron(II) (<i>ca</i> 153K)
Batten, Michael P.; Canty, Allan J.; Cavell, Kingsley J.; Rüther, Thomas; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 60 (2004) m314–m315; doi:10.1107/S010827010401087X

data_2014272
_publ_section_title
;Dichloro(methanol-\k<i>O</i>)[(methoxy)tris(1-methyl-1<i>H</i>-imidazol-2-yl)methane-\k^2^<i>N</i>^3^]iron(II)
 (<i>ca</i> 153K)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m314
_journal_page_last               m315
_journal_paper_doi               10.1107/S010827010401087X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Fe Cl2 (C14 H18 N6 O) (C H4 O)]'
_chemical_formula_moiety         'C15 H22 Cl2 Fe1 N6 O2'
_chemical_formula_structural     '[Fe Cl2 (C14 H18 N6 O) (C H4 O)]'
_chemical_formula_sum            'C15 H22 Cl2 Fe N6 O2'
_chemical_formula_weight         445.13
_chemical_name_systematic
;
Dichloro(methanol-\kO)[(methoxy)tris(1-methyl-1H-imidazol-2-yl)methane-
\k^2^N^3^]iron(II)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.953(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8803(8)
_cell_length_b                   16.3290(10)
_cell_length_c                   12.2460(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.3
_cell_measurement_theta_min      2.45
_cell_volume                     1932.9(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution    'Xtal3.5 (Hall et al., 1995)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.106
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39725
_diffrn_reflns_theta_full        37.5
_diffrn_reflns_theta_max         37.57
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.77
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.271
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     239
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.092
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F^2^) +  2.6F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.152
_refine_ls_wR_factor_ref         0.157
_reflns_number_gt                6646
_reflns_number_total             10108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1446.cif
_cod_data_source_block           I
_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_Hall     -p_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15 H22 Cl2 Fe1 N6 O2'
_cod_database_code               2014272
_cod_database_fobs_code          2014272