Supramolecular Architectures and Magnetic Properties of Coordination Polymers Based on Pyrazinedicarboxylato Ligands Showing Embedded Water Clusters
Beobide, Garikoitz; Castillo, Oscar; Luque, Antonio; García-Couceiro, Urko; García-Terán, Juan P.; Román, Pascual; Inorganic Chemistry 45 (2006) 5367–5382; doi:10.1021/ic060221r

data_4332305
_publ_section_title
;
 Supramolecular Architectures and Magnetic Properties of Coordination
 Polymers Based on Pyrazinedicarboxylato Ligands Showing Embedded Water
 Clusters
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5367
_journal_page_last               5382
_journal_paper_doi               10.1021/ic060221r
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H6 Fe N2 O6'
_chemical_formula_structural     'Fe (C6 H2 N2 O4) (H2 O)2'
_chemical_formula_sum            'C6 H6 Fe N2 O6'
_chemical_formula_weight         257.97
_chemical_name_systematic
;
 catena-{(\m-pyrazine-2,5-dicarboxyato-N,O:N,O)-[diaquairon(II)]}
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                99.349(8)
_cell_angle_beta                 102.560(9)
_cell_angle_gamma                127.407(8)
_cell_formula_units_Z            1
_cell_length_a                   7.147(1)
_cell_length_b                   7.999(2)
_cell_length_c                   5.043(1)
_cell_measurement_temperature    293
_cell_volume                     206.77(8)
_computing_cell_refinement       CelRef
_computing_data_collection       'Philips Xpert'
_computing_data_reduction        none
_computing_molecular_graphics    ORTEP
_computing_publication_material  FULLPROF
_computing_structure_refinement  FULLPROF
_computing_structure_solution    none
_diffrn_ambient_temperature      298
_diffrn_detector                 'Proportional detector'
_diffrn_detector_type            'Philips PW3011/10 proportional detector'
_diffrn_measurement_device_type  'Philips Xpert MPD'
_diffrn_radiation_monochromator  'secondary monochromator PW3123/00'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.071
_pd_block_diffractogram_id       1
_pd_char_colour                  'navy blue'
_pd_char_particle_morphology     needle
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.030000
_pd_meas_2theta_range_max        70.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        2001
_pd_meas_scan_method             cont
_pd_proc_info_data_reduction     none
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'square polynomial for each range'
_pd_proc_ls_pref_orient_corr     ' none'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        12.1383
_pd_proc_ls_prof_wR_expected     12.9291
_pd_proc_ls_prof_wR_factor       15.9509
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.52
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     60
_refine_ls_number_restraints     8
_refine_ls_R_I_factor            3.9714
_refine_ls_shift/su_max          0.000
_refine_ls_weighting_details     wi=1/variance(obs)i
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic060221rsup2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07
;
_cod_original_cell_volume        206.78(8)
_cod_database_code               4332305