Synthesis of Chelating Complexes through Solid-State Dehydrochlorination Reactions via Second-Sphere-Coordination Interaction with Metal Chlorides: A Combined Experimental-Molecular Modeling Study.
Guan, Hong-Yu; Wang, Zhen; Famulari, Antonino; Wang, Xu; Guo, Fang; Martí-Rujas, Javier; Inorganic chemistry 53 (2014) 7438–7445; doi:10.1021/ic5007583

data_4340054
_publ_section_title
;
 Synthesis of Chelating Complexes through Solid-State Dehydrochlorination
 Reactions via Second-Sphere-Coordination Interaction with Metal
 Chlorides: A Combined Experimental-Molecular Modeling Study.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7438
_journal_page_last               7445
_journal_paper_doi               10.1021/ic5007583
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C30 H32 Cl2 Cu N2'
_chemical_formula_weight         555.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9271(13)
_cell_length_b                   13.0260(17)
_cell_length_c                   21.326(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2757.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8537
_diffrn_reflns_theta_full        66.03
_diffrn_reflns_theta_max         66.03
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.9141
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                1112
_reflns_number_total             2322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5007583_si_007.cif
_cod_data_source_block           1_prime
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340051--4340056.cif.
;
_cod_original_cell_volume        2757.7(7)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4340054