Coordination polymers of nitrocyanamide, O2NNCN−: synthesis, structure and magnetism
Kutasi, Anna M.; Turner, David R.; Jensen, Paul; Moubaraki, Boujemaa; Batten, Stuart R.; Murray, Keith S.; CrystEngComm 11 (2009) 2089–; doi:10.1039/b905970a

data_7201190
_publ_section_title
;
 Coordination polymers of nitrocyanamide, O2NNCN&#x2212;: synthesis,
 structure and magnetism
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2089
_journal_paper_doi               10.1039/b905970a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C6 H8 Fe N8 O6, 2 (H2 O)'
_chemical_formula_sum            'C6 H12 Fe N8 O8'
_chemical_formula_weight         380.09
_chemical_name_common            {[Fe(CAN)2(pyz)(H2O)2].2H2O}
_chemical_name_systematic
;
catena[bis(aqua)bis(nitrocyanamide)(pyrazine)iron(II)] dihydrate
;
_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                109.404(1)
_cell_angle_beta                 90.408(1)
_cell_angle_gamma                108.002(1)
_cell_formula_units_Z            1
_cell_length_a                   6.7652(1)
_cell_length_b                   7.1822(1)
_cell_length_c                   8.6218(2)
_cell_measurement_reflns_used    6688
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.69
_cell_volume                     372.961(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6688
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.8736
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0244
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                1552
_reflns_number_total             1706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905970a.txt
_cod_data_source_block           2Fe
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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        372.961(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201190