Magnetic characteristics of two two-dimensional bimetallic assemblies, [Ni(diamine)2]2[Fe(CN)6]NO3·nH2O (diamine = 1,3-diaminopropane, n = 2; ethylenediamine, n = 3), with a square molecular structure
Kou, Hui-Zhong; Bu, Wei-Ming; Liao, Dai-Zheng; Jiang, Zong-Hui; Yan, Shi-Ping; Fan, Yu-Guo; Wang, Geng-Lin; Journal of the Chemical Society, Dalton Transactions  (1998) 4161–; doi:10.1039/a805470c

data_7702337
_publ_section_title
;
 Magnetic characteristics of two two-dimensional bimetallic assemblies,
 [Ni(diamine)2]2[Fe(CN)6]NO3&#x00B7;nH2O (diamine&#x2005;=
 1,3-diaminopropane, n&#x2005;=&#x2005;2; ethylenediamine,
 n&#x2005;=&#x2005;3), with a square molecular structure
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4161
_journal_paper_doi               10.1039/a805470c
_journal_year                    1998
_chemical_formula_sum            'C18 H44 Fe N15 Ni2 O5'
_chemical_formula_weight         723.95
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                85.907(10)
_cell_angle_beta                 65.122(8)
_cell_angle_gamma                81.738(9)
_cell_formula_units_Z            1
_cell_length_a                   8.9298(8)
_cell_length_b                   9.9353(9)
_cell_length_c                   10.1319(7)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      4.45
_cell_volume                     806.97(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.062
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3440
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   'Semi-empirical from psi-scan'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             379
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3440
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0612
_refine_ls_wR_factor_obs         0.0530
_reflns_number_observed          2311
_reflns_number_total             3440
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            805470c.txt
_cod_data_source_block           crystal
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        806.97(12)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7702337