Metal Carbonate Complexes Formed Through the Capture of Ambient O2 and CO2 by Elemental Metals in 1-methylimidazole: Molecular Cu(CO3)(MeIm)3 and Polymeric M(CO3)(MeIm)2·2H2O (M = Co, Zn)
Vaid, Thomas; Kelley, Steven Paul; Rogers, Robin D.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01787A

data_7043050
_publ_section_title
;
 Metal Carbonate Complexes Formed Through the Capture of Ambient O2 and
 CO2 by Elemental Metals in 1-methylimidazole: Molecular Cu(CO3)(MeIm)3
 and Polymeric M(CO3)(MeIm)2&#x00B7;2H2O (M = Co, Zn)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01787A
_journal_year                    2017
_chemical_formula_sum            'C9 H16 N4 O5 Zn'
_chemical_formula_weight         325.63
_chemical_name_systematic        Zn(CO3)(MeIm)2.2H2O
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-02 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.309(2)
_cell_length_b                   14.2310(16)
_cell_length_c                   5.2931(6)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      74.30
_cell_measurement_theta_min      5.98
_cell_volume                     1303.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            23584
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.292
_diffrn_reflns_theta_min         5.984
_exptl_absorpt_coefficient_mu    2.860
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0734P)^2^+0.4381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1230
_reflns_number_total             1388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01787a2.cif
_cod_data_source_block           s1
_cod_database_code               7043050
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              52188