X-Ray diffraction and magnetic studies on a series of isostructural divalent metal chloranilates with zigzag polymeric chain structures and on a dinuclear iron(III) chloranilate †
Abrahams, Brendan F.; Lu, Kevin D.; Moubaraki, Boujemaa; Murray, Keith S.; Robson, Richard; Journal of the Chemical Society, Dalton Transactions  (2000) 1793–; doi:10.1039/b000192i

data_7009361
_publ_section_title
;
 X-Ray diffraction and magnetic studies on a series of isostructural
 divalent metal chloranilates with zigzag polymeric chain structures
 and on a dinuclear iron(III) chloranilate&#x200A;&#x2020;
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1793
_journal_paper_doi               10.1039/b000192i
_journal_year                    2000
_chemical_formula_sum            'C18 H16 Cl6 Fe2 O20'
_chemical_formula_weight         876.71
_chemical_name_systematic
;
 tetraaquatris(chloranilato)diiron(III) tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.91(2)
_cell_angle_beta                 78.45(2)
_cell_angle_gamma                75.59(3)
_cell_formula_units_Z            1
_cell_length_a                   6.909(2)
_cell_length_b                   9.894(4)
_cell_length_c                   11.391(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      9.8
_cell_volume                     720.5(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w:2\q
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3321
_diffrn_reflns_theta_full        75.17
_diffrn_reflns_theta_max         75.17
_diffrn_reflns_theta_min         4.06
_diffrn_standards_decay_%        'No obsevable decay'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.039
_exptl_absorpt_correction_T_max  0.4179
_exptl_absorpt_correction_T_min  0.2166
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELX-76 (G. Sheldrick, 1976)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0887P)^2^+0.0959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                2465
_reflns_number_total             2852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000192i.txt
_cod_data_source_block           fecankl2abs97
_cod_database_code               7009361