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_1517852
_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         'C81 H62 Co4 N9 O13, N O3, 6(C5 H5 N)'
_chemical_formula_sum            'C111 H92 Co4 N16 O16'
_chemical_formula_weight         2141.72
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.3980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.833(2)
_cell_length_b                   19.112(2)
_cell_length_c                   30.840(4)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.58
_cell_measurement_theta_min      2.75
_cell_volume                     9726(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXTL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_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     0.7749
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            46863
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.554
_diffrn_reflns_theta_min         2.616
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         13526
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1214P)^2^+6.5785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11941
_reflns_number_total             13526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc02491e2.cif
_cod_data_source_block           vv182
_cod_depositor_comments
'Adding full bibliography for 1517851--1517853.cif.'
_cod_database_code               1517852
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.834
_shelxl_version_number           2013-4
_shelx_res_checksum              81357