Hydrogen bonding influences on the properties of heavily hydrated chloride salts of iron(ii) and ruthenium(ii) complexes of 2,6-bis(pyrazol-3-yl)pyridine, 2,6-bis(1,2,4-triazol-3-yl)pyridine and 2,2′∶6′,2″-terpyridine
Scudder, Marcia L.; Craig, Donald C.; Goodwin, Harold A.; CrystEngComm 7 (2005) 642–; doi:10.1039/b511825e

data_7238110
_publ_section_title
;
 Hydrogen bonding influences on the properties of heavily hydrated
 chloride salts of iron(ii) and ruthenium(ii) complexes of
 2,6-bis(pyrazol-3-yl)pyridine, 2,6-bis(1,2,4-triazol-3-yl)pyridine and
 2,2&#x2032;&#x2236;6&#x2032;,2&#x2033;-terpyridine
;
_journal_issue                   107
_journal_name_full               CrystEngComm
_journal_page_first              642
_journal_paper_doi               10.1039/b511825e
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C18 H14 Fe N14 2+,2(Cl 1-),6(H2 O)'
_chemical_formula_sum            'C18 H26 Cl2 Fe N14 O6'
_chemical_formula_weight         661.2
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.733(2)
_cell_length_b                   11.733(2)
_cell_length_c                   20.664(4)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     2844.7(9)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1382
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.70
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     97
_refine_ls_number_reflns         927
_refine_ls_R_factor_gt           0.071
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                927
_reflns_number_total             1251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b511825e.txt
_cod_data_source_block           DHG74_[Fe(btp)2]Cl2.6H2O
_cod_original_cell_volume        2844.7(7)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7238110