[NH3(CH2)4NH3]Fe2[CH3C(OH)(PO3)(PO3H)]2.2H2O: A Novel Iron(II) Diphosphonate with a Supramolecular Open Network Structure
Li-Min Zheng; Hui-Hua Song; Chia-Heir Lin; Sue-Lein Wang; Zheng Hu; Zhi Yu; Xin; Inorganic Chemistry 38 (1999) 4618–4619; doi:10.1021/ic990482j

data_4322314
_publ_section_title
;
 [NH3(CH2)4NH3]Fe2[CH3C(OH)(PO3)(PO3H)]2.2H2O: A Novel Iron(II)
 Diphosphonate with a Supramolecular Open Network Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4618
_journal_page_last               4619
_journal_paper_doi               10.1021/ic990482j
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C8 H28 Fe2 N2 O16 P4'
_chemical_formula_weight         643.90
_chemical_name_systematic
; 
 ? 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5362(2)
_cell_length_b                   12.8676(5)
_cell_length_c                   15.4337(5)
_cell_measurement_reflns_used    4249
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1085.07(7)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SMART (Siemens, 1995)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'SHELXTL-PLUS (Siemens, 1994)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens smart-CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6263
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.8392
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Acicular
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0068(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_obs          0.0254
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0697
_refine_ls_wR_factor_obs         0.0668
_reflns_number_observed          1981
_reflns_number_total             2364
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990482j.cif
_cod_data_source_block           fe(ot09m)
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322314