Ionothermal Synthesis of Chiral Metal Phosphite Open Frameworks with In Situ Generated Organic Templates
Li-Ming Li; Kai Cheng; Fei Wang; Jian Zhang; Inorganic Chemistry 52 (2013) 5654–5656; doi:10.1021/ic4007795

data_4334982
_publ_section_title
;
 Ionothermal Synthesis of Chiral Metal Phosphite Open Frameworks with In
 Situ Generated Organic Templates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5654
_journal_page_last               5656
_journal_paper_doi               10.1021/ic4007795
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C8 H21 Co2 N2 O9 P3'
_chemical_formula_sum            'C8 H18 Co2 N2 O8 P3'
_chemical_formula_weight         500.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.8556(5)
_cell_length_b                   9.8556(5)
_cell_length_c                   15.7233(3)
_cell_measurement_reflns_used    1545
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.0723
_cell_measurement_theta_min      2.3814
_cell_volume                     1322.64(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  0.6686
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       block
_exptl_crystal_F_000             729
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.234
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(5)
_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     114
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0581
_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^)+(0.1593P)^2^+1.3065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                1513
_reflns_number_total             1553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4007795_si_002_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     'P 31 2  '
_cod_database_code               4334982