Syntheses and crystal structures of iron co-ordination polymers with 4,4′-bipyridine (4,4′-bpy) and 4,4′-azopyridine (azpy). Two-dimensional networks supported by hydrogen bonding, {[Fe(azpy)(NCS)2(MeOH)2]·azpy}n and {[Fe(4,4′-bpy)(NCS)2(H2O)2]·4,4′-bpy}n
Noro, Shin-ichiro; Kondo, Mitsuru; Ishii, Tomohiko; Kitagawa, Susumu; Matsuzaka, Hiroyuki; Journal of the Chemical Society, Dalton Transactions  (1999) 1569–; doi:10.1039/a809523j

data_7027209
_publ_section_title
;
 Syntheses and crystal structures of iron co-ordination polymers with
 4,4&#x2032;-bipyridine (4,4&#x2032;-bpy) and 4,4&#x2032;-azopyridine
 (azpy). Two-dimensional networks supported by hydrogen bonding,
 {[Fe(azpy)(NCS)2(MeOH)2]&#x00B7;azpy}n and
 {[Fe(4,4&#x2032;-bpy)(NCS)2(H2O)2]&#x00B7;4,4&#x2032;-bpy}n
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1569
_journal_paper_doi               10.1039/a809523j
_journal_year                    1999
_chemical_formula_sum            'C24 H22 Fe N10 O2 S2'
_chemical_formula_weight         602.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Mon Oct 19 18:31:07 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 94.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.232(4)
_cell_length_b                   16.960(3)
_cell_length_c                   11.950(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      51.0
_cell_measurement_theta_min      6.0
_cell_volume                     1460.9(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXISIV'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.193
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2004
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         51.4
_diffrn_reflns_theta_min         6.00
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             620.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.0044(9)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian'
_refine_ls_goodness_of_fit_obs   1.423
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1168
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0634
_refine_ls_shift/esd_max         0.0430
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0638
_reflns_number_observed          1168
_reflns_number_total             2004
_reflns_observed_criterion       >2.5sigma(I)
_cod_data_source_file            809523jsup1.cif
_cod_data_source_block           Feazpy2NCS2MeOH2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1460.9(7)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C24 H22 Fe N10 O2 S2 '
_cod_database_code               7027209