Syntheses, crystal structures, and magnetic properties of first row transition metal coordination polymers containing dicyanamide and 4,4???-bipyridineElectronic supplementary information (ESI) available: atom numbering diagrams for compounds 1 (123 K and 294 K) and 7???11. See http://www.rsc.org/suppdata/dt/b2/b205007b/
Jensen, Paul; Batten, Stuart R.; Moubaraki, Boujemaa; Murray, Keith S.; Journal of the Chemical Society, Dalton Transactions  (2002) 3712–; doi:10.1039/b205007b

data_7011856
_publ_section_title
;
 Syntheses, crystal structures, and magnetic properties of first row
 transition metal coordination polymers containing dicyanamide and
 4,4???-bipyridineElectronic supplementary information (ESI) available:
 atom numbering diagrams for compounds 1 (123 K and 294 K) and 7???11.
 See http://www.rsc.org/suppdata/dt/b2/b205007b/
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3712
_journal_paper_doi               10.1039/b205007b
_journal_year                    2002
_chemical_formula_moiety         Fe(dca)2(H2O)2(4,4'-bipy)2
_chemical_formula_sum            'C24 H20 Fe N10 O2'
_chemical_formula_weight         536.35
_chemical_name_systematic
; 
? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.531(1)
_cell_angle_beta                 107.798(1)
_cell_angle_gamma                97.420(1)
_cell_formula_units_Z            1
_cell_length_a                   8.1365(1)
_cell_length_b                   8.6926(1)
_cell_length_c                   9.7297(2)
_cell_measurement_reflns_used    10573
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.74
_cell_volume                     625.310(18)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett and Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Phi and Omega 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  0.023
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10573
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange/red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0229P)^2^+0.4004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                2743
_reflns_number_total             3031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205007b.txt
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        625.31(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011856