Three powerful dinuclear metal-organic catalysts for converting CO2 into organic carbonates.
Zhao, Dan; Liu, Xiao-Hui; Shi, Zhuang-Zhi; Zhu, Chen-Dan; Zhao, Yue; Wang, Peng; Sun, Wei-Yin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14184–14190; doi:10.1039/c6dt02755e

data_7040118
_publ_section_title
;
 Three powerful dinuclear metal-organic catalysts for converting CO2 into
 organic carbonates.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14184
_journal_page_last               14190
_journal_paper_doi               10.1039/c6dt02755e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C22 H36 Cu2 N6 O2, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C22 H40 Cl2 Cu2 N6 O12'
_chemical_formula_weight         778.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-01 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.160(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.857(2)
_cell_length_b                   10.4260(10)
_cell_length_c                   17.971(2)
_cell_measurement_reflns_used    3528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.26
_cell_volume                     3145.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14022
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.587
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  0.7313
_exptl_absorpt_correction_T_min  0.6302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0899P)^2^+3.6920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4174
_reflns_number_total             5520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02755e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040117--7040122.cif.
;
_cod_database_code               7040118
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.731
_shelx_res_checksum              7553