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_4310348
_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            'C48 H22 Cl6 Cu3 N6 O12'
_chemical_formula_weight         1278.07
_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                91.34(6)
_cell_angle_beta                 96.76(6)
_cell_angle_gamma                111.68(6)
_cell_formula_units_Z            1
_cell_length_a                   9.168(9)
_cell_length_b                   10.344(10)
_cell_length_c                   13.087(5)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      12.6
_cell_volume                     1142.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_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  0.1805
_diffrn_reflns_av_sigmaI/netI    0.2345
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5783
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             637
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.2292
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                1999
_reflns_number_total             5246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035044ysi20030904_104937_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_cell_volume        1142.2(16)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4310348