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_4320229
_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_compound_source
;
?
;
_chemical_formula_sum            'C20 H47 Cr N14 Ni O4'
_chemical_formula_weight         720.30
_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
_audit_creation_method           CRYSTALS
_cell_angle_alpha                87.40(2)
_cell_angle_beta                 65.10(2)
_cell_angle_gamma                81.63(2)
_cell_formula_units_Z            1.00
_cell_length_a                   8.698(3)
_cell_length_b                   10.001(2)
_cell_length_c                   10.158(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    110
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      1.45
_cell_volume                     792.8(4)
_computing_cell_refinement
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. 
Stoe and Cie, Darmstadt, Germany
;
_computing_data_collection
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. 
Stoe and Cie, Darmstadt, Germany
;
_computing_data_reduction
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. 
Stoe and Cie, Darmstadt, Germany
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution
;
'SIR92 (Giacovazzo et al, 1992)'
;
_diffrn_ambient_temperature      0
_diffrn_measured_fraction_theta_max 0.000
_diffrn_measurement_device
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. 
Stoe and Cie, Darmstadt, Germany
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2265
_diffrn_reflns_theta_max         24.39
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    8.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' none '
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' box '
_exptl_crystal_F_000             328.44
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.31
_refine_ls_extinction_coef       146.2(322)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   0.9893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           Block
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1730
_refine_ls_R_factor_obs          0.0601
_refine_ls_shift/su_max          0.513456
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Chebychev polynomial with   4 parameters (Carruthers & Watkin, 1979)
 2.34 -0.586 1.66 -0.379
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0659
_reflns_limit_h_max              10
_reflns_limit_h_min              -8
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_observed          1730
_reflns_number_total             5956
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic0013330_1.cif
_cod_data_source_block           C20H47N14O4CrNi
_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:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        792.2(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        C20H47N14O4CrNi
_cod_database_code               4320229