Targeted self-assembly and quantum Monte Carlo magnetic study of an alternating nickel(ii) 1D coordination polymer composed of highly preorganized binuclear tectons
Nie, Feng-Mei; Demeshko, Serhiy; Fuchs, Sebastian; Dechert, Sebastian; Pruschke, Thomas; Meyer, Franc; Dalton Transactions  (2008) 3971–3977; doi:10.1039/B804292F

data_7004206
_publ_section_title
;
 Targeted self-assembly and quantum Monte Carlo magnetic study of an
 alternating nickel(ii) 1D coordination polymer composed of highly
 preorganized binuclear tectons
;
_journal_issue                   30
_journal_name_full               'Dalton Transactions'
_journal_page_first              3971
_journal_page_last               3977
_journal_paper_doi               10.1039/B804292F
_journal_year                    2008
_chemical_formula_moiety         'C35 H45 N11 Ni2 O2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C35 H45 Cl2 N11 Ni2 O10'
_chemical_formula_weight         968.14
_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                81.243(5)
_cell_angle_beta                 81.304(5)
_cell_angle_gamma                79.630(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3837(5)
_cell_length_b                   12.5115(8)
_cell_length_c                   19.9157(13)
_cell_measurement_reflns_used    30089
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      1.67
_cell_volume                     2014.4(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30089
_diffrn_reflns_theta_full        24.68
_diffrn_reflns_theta_max         24.68
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.8239
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         6812
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+1.8211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                5196
_reflns_number_total             6812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B804292F.txt
_cod_data_source_block           1-k138-1
_cod_database_code               7004206