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_7004207
_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         'C33 H37 N14 Ni2 +, N O3 -, C H4 O'
_chemical_formula_sum            'C34 H41 N15 Ni2 O4'
_chemical_formula_weight         841.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0038(4)
_cell_length_b                   16.9448(6)
_cell_length_c                   32.4543(11)
_cell_measurement_reflns_used    70382
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.01
_cell_volume                     7151.2(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            70382
_diffrn_reflns_theta_full        24.87
_diffrn_reflns_theta_max         24.87
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6173
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0711P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                4742
_reflns_number_total             6173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B804292F.txt
_cod_data_source_block           2-nf18
_cod_database_code               7004207