(6-Chloropyridazin-3-yl)ferrocene
Shi, Guo-Qing; Zhao, Wen-En; Zhao, Xiao-Hui; Hao, Lu-Ye; Acta Crystallographica Section E 70 (2014) m2–; doi:10.1107/S1600536813031310

data_2239156
_publ_section_title
;
 (6-Chloropyridazin-3-yl)ferrocene
;
_journal_coeditor_code           RN2116
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2
_journal_paper_doi               10.1107/S1600536813031310
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe (C5 H5) (C9 H6 Cl N2)]'
_chemical_formula_moiety         'C14 H11 Cl Fe N2'
_chemical_formula_sum            'C14 H11 Cl Fe N2'
_chemical_formula_weight         298.55
_chemical_name_systematic
;
(6-Chloropyridazin-3-yl)ferrocene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.843(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.5488(19)
_cell_length_b                   12.3788(6)
_cell_length_c                   23.043(2)
_cell_measurement_reflns_used    5464
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.3046
_cell_measurement_theta_min      3.0548
_cell_volume                     4924.5(10)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2011)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2011)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18413
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.7176
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Agilent, 2011)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+3.3249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                3783
_reflns_number_total             4575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rn2116sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        4924.5(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2239156
_cod_database_fobs_code          2239156