Salen-Based Infinite Coordination Polymers of Nickel and Copper
Asamanjoy Bhunia; Peter W. Roesky; Yanhua Lan; George E. Kostakis; Annie K. Powell; Inorganic Chemistry 48 (2009) 10483–10485; doi:10.1021/ic9017097

data_4303635
_publ_section_title
;
Salen-Based Infinite Coordination Polymers of Nickel and Copper
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10483
_journal_page_last               10485
_journal_paper_doi               10.1021/ic9017097
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C20 H19 Li N2 Ni O7 S'
_chemical_formula_weight         497.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 111.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.234(3)
_cell_length_b                   8.1754(16)
_cell_length_c                   16.328(3)
_cell_measurement_reflns_used    11075
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      7.02
_cell_volume                     2020.9(8)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15178
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.8086
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0455P)^2^+1.4181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                3390
_reflns_number_total             4124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9017097_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        2020.9(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4303635