Tuning of valence States, bonding types, hierarchical structures, and physical properties in copper/halide/isonicotinate system.
Liu, Min-Min; Hou, Juan-Juan; Qi, Zhi-Kai; Duan, Li Na; Ji, Wen-Juan; Han, Cai-Yun; Zhang, Xian-Ming; Inorganic chemistry 53 (2014) 4130–4143; doi:10.1021/ic5001232

data_4338095
_publ_section_title
;
 Tuning of valence States, bonding types, hierarchical structures, and
 physical properties in copper/halide/isonicotinate system.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4130
_journal_page_last               4143
_journal_paper_doi               10.1021/ic5001232
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C12 H12 Cl2 Cu2 N2 O6'
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_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.0190(10)
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_cell_length_c                   11.2163(5)
_cell_measurement_temperature    298(2)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.965
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.965
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_exptl_crystal_size_mid          0.120
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.5752P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4338090--4338098.cif.'
_cod_database_code               4338095
_shelx_estimated_absorpt_t_min   0.638
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