Diversities of Coordination Geometry at Cu2+Center in the Bis(maleonitriledithiolato)cuprate Complexes: Syntheses, Magnetic Properties, X-ray Crystal Structural Analyses, and DFT Calculations
Ren, X. M.; Ni, Z. P.; Noro, S.; Akutagawa, T.; Nishihara, S.; Nakamura, T.; Sui, Y. X.; Song, Y.; Crystal Growth & Design 6 (2006) 2530–; doi:10.1021/cg0602966

data_4511475
_publ_section_title
;
 Diversities of Coordination Geometry at Cu2+Center in the
 Bis(maleonitriledithiolato)cuprate Complexes:&#x2009; Syntheses, Magnetic
 Properties, X-ray Crystal Structural Analyses, and DFT Calculations
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2530
_journal_paper_doi               10.1021/cg0602966
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C32 H22 Cu I2 N6 S4'
_chemical_formula_weight         936.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                86.38(3)
_cell_angle_beta                 70.02(3)
_cell_angle_gamma                65.19(3)
_cell_formula_units_Z            2
_cell_length_a                   11.175(2)
_cell_length_b                   12.045(2)
_cell_length_c                   15.013(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1716.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29212
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.711
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             910
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.6712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                6005
_reflns_number_total             7815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0602966si20060520_102312.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_cell_volume        1716.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511475