Anion Control in the Ionothermal Synthesis of Coordination Polymers
Zhuojia Lin; David S. Wragg; John E. Warren; Russell E. Morris; Journal of the American Chemical Society 129 (2007) 10334–10335; doi:10.1021/ja0737671

data_4109827
_publ_section_title
;
 Anion Control in the Ionothermal Synthesis of Coordination Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10334
_journal_page_last               10335
_journal_paper_doi               10.1021/ja0737671
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C56 H35 Co2 N4 O24'
_chemical_formula_sum            'C56 H35 Co2 N4 O24'
_chemical_formula_weight         1265.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.944(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5794(10)
_cell_length_b                   16.775(3)
_cell_length_c                   27.264(4)
_cell_measurement_reflns_used    8451
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.6183
_cell_measurement_theta_min      1.4261
_cell_volume                     3002.0(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_method       dtprofit.ref
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.1052
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18019
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0772
_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^)+(0.0777P)^2^+6.2503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                4434
_reflns_number_total             5679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0737671si20070525_064834.cif
_cod_data_source_block           compound_4
_cod_database_code               4109827