Preparation and hydrogen bonding in ferrocenecarboxamides substituted with 2-hydroxyethyl groups at the amide nitrogen atoms
Petr Štěpnička; Ivana Císařová; CrystEngComm 7 (2005) 37–; doi:10.1039/b417062h

data_7203700
_publ_section_title
;
 Preparation and hydrogen bonding in ferrocenecarboxamides substituted
 with 2-hydroxyethyl groups at the amide nitrogen atoms
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              37
_journal_paper_doi               10.1039/b417062h
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C15 H19 Fe N O3'
_chemical_formula_sum            'C15 H19 Fe N O3'
_chemical_formula_weight         317.16
_chemical_name_common
'N,N-bis(2-hydroxyethyl)ferrocene carboxamide'
_chemical_name_systematic
;
N,N-bis(2-hydroxyethyl)ferrocene carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.601(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.6970(2)
_cell_length_b                   10.0170(2)
_cell_length_c                   22.0150(3)
_cell_measurement_reflns_used    28879
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2797.11(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w and \p scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43350
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SORTAV routine
Blessing, R. H. (1997). J. Appl. Cryst. 30, 421--426
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.647
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0414P)^2^+8.7975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                5154
_reflns_number_total             6401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417062h.txt
_cod_data_source_block           ps1063
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7203700