A novel one-dimensional Ni(ii)???Fe(ii) polymer containing ??3-cyanides: [Ni(cyclen)]2[Fe(CN)6]??8H2O
Shek, Iris P. Y.; Wong, Wing-Tak; Gao, Song; Lau, Tai-Chu; New Journal of Chemistry 26 (2002) 1099–; doi:10.1039/b203077b

data_7050881
_publ_section_title
;
 A novel one-dimensional Ni(ii)???Fe(ii) polymer containing
 ??3-cyanides: [Ni(cyclen)]2[Fe(CN)6]??8H2O
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1099
_journal_paper_doi               10.1039/b203077b
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C22 H56 Fe N14 Ni2 O8'
_chemical_formula_weight         818.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_creation_date             'Mon Oct 18 16:33:08 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 112.08(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.048(2)
_cell_length_b                   17.729(2)
_cell_length_c                   9.155(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1812.1(4)
_computing_cell_refinement       'Bruker AXS Smart 1K CCD system'
_computing_data_collection       'Bruker AXS Smart 1K CCD system'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'phi and omega scans'
_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       'Bruker Smart CCD system'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5669
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_type   'empiral; SADAB: Sheldrick 1996'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       plate
_exptl_crystal_F_000             864.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.281
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1808
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0332
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0443
_reflns_number_observed          1808
_reflns_number_total             2104
_reflns_observed_criterion       1.50
_cod_data_source_file            b203077b.txt
_cod_data_source_block           wt0360w-TCLau201-TCL-I-55
_cod_depositor_comments
;
 Changing the space group from 'P 1 2/m 1' to 'C 1 2/m 1' after consulting
 the original publication. It must be noted, however, that the publication
 eerily lists the space group as "P2/m (no. 12)" even though space group
 'P 1 2/m 1' is assigned number 10 in the international tables. This change
 results in the crystal cell being properly filled.

 Antanas Vaitkus,
 2018-08-02

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 27 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/m      '
_cod_original_formula_sum        'C22 H56 Fe N14 O8 Ni2 '
_cod_database_code               7050881