[1-(2-Hydroxyethyl)-5-methylpyrazol-3-yl]ferrocenium chloride and [1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]ferrocene cocrystal
Shi, Yao-Cheng; Zhu, Bei-Bei; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1385–m1387; doi:10.1107/S160053680701687X

data_2213600
_publ_section_title
;
 [1-(2-Hydroxyethyl)-5-methylpyrazol-3-yl]ferrocenium chloride and
 [1-(2-hydroxyethyl)-5-methylpyrazol-3-yl]ferrocene cocrystal
;
_journal_coeditor_code           WN2124
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1385
_journal_page_last               m1387
_journal_paper_doi               10.1107/S160053680701687X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Fe (C5 H5) (C11 H13 N2 O)], [Fe (C5 H5) (C11 H13 N2 O)] Cl'
_chemical_formula_moiety         'C16 H18 N2 O Fe , C16 H18 N2 O Fe + , Cl -'
_chemical_formula_sum            'C32 H36 Cl Fe2 N4 O2'
_chemical_formula_weight         655.80
_chemical_name_systematic
;
(1-2-hydroxyethyl-5-methylpyrazol-3-yl)ferrocenium
chloride--(1-2-hydroxyethyl-5-methylpyrazol-3-yl)ferrocene (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                80.05(2)
_cell_angle_beta                 79.84(2)
_cell_angle_gamma                68.49(2)
_cell_formula_units_Z            2
_cell_length_a                   9.161(2)
_cell_length_b                   11.3070(10)
_cell_length_c                   16.3180(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     1537.1(4)
_computing_cell_refinement       'CAD-4 VAX/PC Fortran System'
_computing_data_collection
'CAD-4 VAX/PC Fortran System (Enraf--Nonius, 1988)'
_computing_data_reduction
'XCAD4 (Harms & Wocadlo, 1997) in WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5795
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0991P)^2^+0.2032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.165
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                3712
_reflns_number_total             5421
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2124.cif
_cod_data_source_block           I
_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               2213600
_cod_database_fobs_code          2213600