Module-Based Assembly of Copper(II) Chloranilate Compounds: Syntheses, Crystal Structures, and Magnetic Properties of {[Cu2(CA)(terpy)2][Cu(CA)2]}n and {[Cu2(CA)(terpy)2(dmso)2][Cu(CA)2(dmso)2](EtOH)}n (H2CA = Chloranilic Acid, terpy = 2,2':6',2''-Terpyridine, dmso = Dimethyl Sulfoxide)
Mitsuhiro Kawahara; Md. Khayrul Kabir; Koichi Yamada; Keiichi Adachi; Hitoshi Kumagai; Yasuo Narumi; Koichi Kindo; Susumu Kitagawa; Satoshi Kawata; Inorganic Chemistry 43 (2004) 92–100; doi:10.1021/ic035044y

data_4310349
_publ_section_title
;
 Module-Based Assembly of Copper(II) Chloranilate Compounds: Syntheses,
 Crystal Structures, and Magnetic Properties of
 {[Cu2(CA)(terpy)2][Cu(CA)2]}n and
 {[Cu2(CA)(terpy)2(dmso)2][Cu(CA)2(dmso)2](EtOH)}n (H2CA = Chloranilic
 Acid, terpy = 2,2':6',2''-Terpyridine, dmso = Dimethyl Sulfoxide)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              92
_journal_page_last               100
_journal_paper_doi               10.1021/ic035044y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C58 H52 Cl6 Cu3 N6 O17 S4'
_chemical_formula_weight         1636.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.802(9)
_cell_angle_beta                 99.959(12)
_cell_angle_gamma                96.043(12)
_cell_formula_units_Z            1
_cell_length_a                   8.418(3)
_cell_length_b                   13.341(5)
_cell_length_c                   15.286(5)
_cell_measurement_reflns_used    7035
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1680.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18189
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         6.57
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             831
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.304
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7424
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0639
_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^)+(0.1039P)^2^+3.6780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                6155
_reflns_number_total             7424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035044ysi20030904_104937_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4310349