Mixed 1D-2D Inorganic Polymeric Zinc Ferrocenylphosphonate: Crystal Structure and Electrochemical Study
Olivier Oms; Jean Le Bideau; Fabrice Leroux; Arie van der Lee; Dominique Leclercq; André Vioux; Journal of the American Chemical Society 126 (2004) 12090–12096; doi:10.1021/ja049457p

data_4112972
_publ_contact_author_address
;
Laboratoire de Chimie Moleculaire et Organisation du Solide
UMR 5637
Universite de Montpellier II - cc 007
Place E. Bataillon
34095 Montpellier CEDEX 05
FRANCE
;
_publ_contact_author_email       lebideau@univ-montp2.fr
_publ_contact_author_name        'Jean Le Bideau'
_publ_section_title
;
 Mixed 1D-2D Inorganic Polymeric Zinc Ferrocenylphosphonate: Crystal
 Structure and Electrochemical Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12090
_journal_page_last               12096
_journal_paper_doi               10.1021/ja049457p
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C10 H12 Fe1 O4 P1 Zn0.50 '
_chemical_formula_sum            'C10 H12 Fe O4 P Zn0.5'
_chemical_formula_weight         315.71
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-19-01
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.695(1)
_cell_length_b                   26.700(3)
_cell_length_c                   8.864(1)
_cell_measurement_reflns_used    2172
_cell_measurement_temperature    173
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     2294.5(4)
_computing_cell_refinement
;
 CrysAlis RED, (Oxford Diffraction, 2002)
;
_computing_data_collection
;
 Xcalibur, (Oxford Diffraction, 2002)
;
_computing_data_reduction
;
 CrysAlis RED, (Oxford Diffraction, 2002)
;
_computing_molecular_graphics
;
 CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
 CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
 CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
 SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type
;
Oxford Diffraction XCALIBUR
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            44085
_diffrn_reflns_theta_full        30.430
_diffrn_reflns_theta_max         32.372
_diffrn_reflns_theta_min         3.052
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1280.000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1356
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000058
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2
 A~i~ are:
 144. -240. 161. -69.0 20.7
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0625
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0419
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              38
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                736
_reflns_number_total             3821
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ja049457psi20040130_072104.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'P c c n '
_cod_original_formula_sum        ' C10 H12 Fe1 O4 P1 Zn0.50 '
_cod_database_code               4112972