Molecular tectonics: control of packing of hybrid 1-D and 2-D H-bonded molecular networks formed between bisamidinium dication and cyanometallate anions
Dechambenoit, Pierre; Ferlay, Sylvie; Hosseini, Mir Wais; Planeix, Jean-Marc; Kyritsakas, Nathalie; New Journal of Chemistry 30 (2006) 1403–; doi:10.1039/b606265m

data_7052336
_publ_section_title
;
 Molecular tectonics: control of packing of hybrid 1-D and 2-D H-bonded
 molecular networks formed between bisamidinium dication and
 cyanometallate anions
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1403
_journal_paper_doi               10.1039/b606265m
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C26 H44 N4, C4 N4 Ni'
_chemical_formula_sum            'C30 H44 N8 Ni'
_chemical_formula_weight         575.44
_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-97
_cell_angle_alpha                68.098(2)
_cell_angle_beta                 84.4370(10)
_cell_angle_gamma                84.4120(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2020(2)
_cell_length_b                   9.5615(2)
_cell_length_c                   10.9335(3)
_cell_measurement_reflns_used    5509
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.30
_cell_volume                     790.07(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12610
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.8818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.1186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                3920
_reflns_number_total             4524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606265m.txt
_cod_data_source_block           e305a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_cell_volume        790.07(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052336