An open-framework iron phosphate with large voids, exhibiting spin-crossover
Choudhury, Amitava; Natarajan, Srinivasan; Rao, C. N. R.; Chemical Communications (Cambridge, United Kingdom)  (1999) 1305–1306; doi:10.1039/a903683k

data_7110584
_publ_section_title
;
 An open-framework iron phosphate with large voids, exhibiting
 spin-crossover
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   14
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1305
_journal_page_last               1306
_journal_paper_doi               10.1039/a903683k
_journal_year                    1999
_chemical_formula_sum            'C8 H30 F7 Fe5 N6 O26 P7'
_chemical_formula_weight         1255.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            3
_cell_length_a                   9.670(2)
_cell_length_b                   15.618(3)
_cell_length_c                   22.563(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3407.3(12)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13848
_diffrn_reflns_theta_max         23.19
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             1878
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.141
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.277
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_obs          0.0561
_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^)+(0.0555P)^2^+37.7065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1672
_refine_ls_wR_factor_obs         0.1256
_reflns_number_observed          3635
_reflns_number_total             4844
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903683ksup1.cif
_cod_data_source_block           scaled
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+37.7065P] 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^)+(0.0555P)^2^+37.7065P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3407.1(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110584