Chiral Induction in the Ionothermal Synthesis of a 3-D Coordination Polymer
Zhuojia Lin; Alexandra M. Z. Slawin; Russell E. Morris; Journal of the American Chemical Society 129 (2007) 4880–4881; doi:10.1021/ja070671y

data_4109338
_publ_contact_author_address
;University of St Andrews
EaStChem School of Chemistry
Purdie Building
St Andrews KY169ST
;
_publ_contact_author_email       rem1@st-and.ac.uk
_publ_contact_author_fax         01334463808
_publ_contact_author_name        'Russell Morris'
_publ_contact_author_phone       01334463818
_publ_section_title
;
 Chiral Induction in the Ionothermal Synthesis of a 3-D Coordination
 Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4880
_journal_page_last               4881
_journal_paper_doi               10.1021/ja070671y
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C34 H42 N4 Ni O14'
_chemical_formula_weight         789.43
_chemical_name_common            SIMOF-4a
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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            4
_cell_length_a                   11.1918(16)
_cell_length_b                   11.1918(16)
_cell_length_c                   31.561(6)
_cell_measurement_reflns_used    5424
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      4.02
_cell_volume                     3953.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78480
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            26182
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       Block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.090(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.0436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                4598
_reflns_number_total             5424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070671ysi20070130_071413.cif
_cod_data_source_block           simof1a
_cod_database_code               4109338