Potassium complexes containing bidentate pyrrole ligands: synthesis, structures, and catalytic activity for the cyclotrimerization of isocyanates.
Guo, Zhiqiang; Xu, Yuan; Wu, Xiaoqin; Wei, Xuehong; Xi, Chanjuan; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8116–8121; doi:10.1039/c9dt01246j

data_7049619
_publ_section_title
;
 Potassium complexes containing bidentate pyrrole ligands: synthesis,
 structures, and catalytic activity for the cyclotrimerization of
 isocyanates.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8116
_journal_page_last               8121
_journal_paper_doi               10.1039/c9dt01246j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C13 H21 K N2 O'
_chemical_formula_weight         260.42
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-08 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   15.6270(10)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.98
_cell_volume                     1448.33(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10514
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.985
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1385
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_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+3.8045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1031
_reflns_number_total             1385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01246j2.cif
_cod_data_source_block           161031b-62_a
_cod_depositor_comments
'Adding full bibliography for 7049619--7049620.cif.'
_cod_database_code               7049619
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.932
_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              74605