Synthesis and crystal structures of iron hydrogen phosphates
Redrup, Kate V.; Weller, Mark T.; Dalton Transactions  (2009) 3786–3792; doi:10.1039/b902519g

data_7001235
_publ_section_title
;
 Synthesis and crystal structures of iron hydrogen phosphates
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3786
_journal_page_last               3792
_journal_paper_doi               10.1039/b902519g
_journal_year                    2009
_chemical_formula_sum            'C H Fe N0 O P'
_chemical_formula_weight         115.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                64.649(2)
_cell_angle_beta                 70.328(2)
_cell_angle_gamma                69.541(2)
_cell_formula_units_Z            5
_cell_length_a                   7.1290(3)
_cell_length_b                   8.8372(3)
_cell_length_c                   9.4621(3)
_cell_measurement_temperature    293(2)
_cell_volume                     492.27(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5764
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    4.007
_exptl_absorpt_correction_T_max  0.8248
_exptl_absorpt_correction_T_min  0.5013
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          3.817
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0068P)^2^+1.3200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                2072
_reflns_number_total             2240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B902519G.txt
_cod_data_source_block           2007kvb0051
_cod_database_code               7001235