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_1517853
_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
'C144 H108 Co8 Na4 N14 O34, 10(C5 H5 N), 2(B F4)'
_chemical_formula_sum            'C194 H158 B2 Co8 F8 N24 Na4 O34'
_chemical_formula_weight         4106.47
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.780(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.4101(7)
_cell_length_b                   17.6277(7)
_cell_length_c                   30.4003(12)
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.36
_cell_volume                     9445.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            135593
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.650
_diffrn_reflns_theta_max         25.745
_diffrn_reflns_theta_min         1.904
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       plate
_exptl_crystal_F_000             3955
_exptl_crystal_size_max          0.565
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         17983
_refine_ls_number_restraints     598
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1658P)^2^+24.4160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13864
_reflns_number_total             17983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc02491e2.cif
_cod_data_source_block           vv253_a
_cod_depositor_comments
'Adding full bibliography for 1517851--1517853.cif.'
_cod_database_code               1517853
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.941