Crystal Structures and Magnetic Properties of New Cyano-Bridged Two-Dimensional Grid-Like Bimetallic Assemblies [Ni(tn)2]2[Cr(CN)5((NO)]OH.H2O and [Ni(tn)2]2[Co(CN)6]NO3.2H2O (tn = 1,3-Propanediamine)
Hui-Zhong Kou; Jin-Kui Tang; Dai-Zheng Liao; Song Gao; Peng Cheng; Zong-Hui Jiang; Shi-Ping Yan; Geng-Lin Wang; Benoît Chansou; Jean-Pierre Tuchagues; Inorganic Chemistry 40 (2001) 4839–4844; doi:10.1021/ic0013330

data_4320230
_publ_contact_author             'Liao D.Z'
_publ_section_title
;
 Crystal Structures and Magnetic Properties of New Cyano-Bridged
 Two-Dimensional Grid-Like Bimetallic Assemblies
 [Ni(tn)2]2[Cr(CN)5((NO)]OH.H2O and [Ni(tn)2]2[Co(CN)6]NO3.2H2O (tn =
 1,3-Propanediamine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4839
_journal_page_last               4844
_journal_paper_doi               10.1021/ic0013330
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C18 H44 Co N15 Ni2 O5'
_chemical_formula_weight         727.03
_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
_cell_angle_alpha                86.064(10)
_cell_angle_beta                 65.489(10)
_cell_angle_gamma                81.572(12)
_cell_formula_units_Z            1
_cell_length_a                   8.937(2)
_cell_length_b                   9.8628(14)
_cell_length_c                   10.0639(11)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.44
_cell_measurement_theta_min      5.19
_cell_volume                     798.4(2)
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0771
_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       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3400
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.9106
_exptl_absorpt_correction_T_min  0.7622
_exptl_absorpt_correction_type   'SEMI-EMPIRICAL FROM PSI-SCAN '
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      0.24
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.040
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.040
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_obs          0.0433
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w= 1/[\s^2^(Fo^2^)+(0.0584P)^2^+1.1751P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0457
_refine_ls_wR_factor_obs         0.0558
_reflns_number_observed          2593
_reflns_number_total             2808
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0013330_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(21 time).

'_geom_bond_publ_flag' value 'N' changed to 'n' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (9 times).

'_geom_angle_publ_flag'
value 'N' changed to 'n' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(21 time).

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=
1/[\s^2^(Fo^2^)+(0.0584P)^2^+1.1751P] where P = (Fo^2^+2Fc^2^)/3' 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^2^)+(0.0584P)^2^+1.1751P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320230