New coordination features; a bridging pyridine and the forced shortest non-covalent distance between two CO32−species
Velasco, V.; Aguilà, D.; Barrios, L. A.; Borilovic, I.; Roubeau, O.; Ribas-Ariño, J.; Fumanal, M.; Teat, S. J.; Aromí, G.; Chem. Sci. 6 (2015) 123–; doi:10.1039/C4SC02491E

data_1517851
_publ_section_title
;
 New coordination features; a bridging pyridine and the forced shortest
 non-covalent distance between two CO32&#x2212;species
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              123
_journal_paper_doi               10.1039/C4SC02491E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C23 H17 N O6'
_chemical_formula_sum            'C23 H17 N O6'
_chemical_formula_weight         403.38
_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                   21.073(6)
_cell_length_b                   7.448(2)
_cell_length_c                   23.393(6)
_cell_measurement_reflns_used    1266
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.83
_cell_volume                     3671.6(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12670
_diffrn_reflns_theta_full        24.05
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                1551
_reflns_number_total             2239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02491e2.cif
_cod_data_source_block           ibxx13
_cod_depositor_comments
'Adding full bibliography for 1517851--1517853.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1517851