A Structural Study of Dithizone Coordination Chemistry
Rice, Craig; Jewsbury, R. A.; Dunmore, Rachel Ellen; Bullock, Samantha; Faulkner, Robert Allan; CrystEngComm  (2017) –; doi:10.1039/C7CE00580F

data_7228371
_publ_section_title
;
 A Structural Study of Dithizone Coordination Chemistry
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00580F
_journal_year                    2017
_chemical_formula_sum            'C40.5 H33.5 Cu2 N12 O0.5 S3'
_chemical_formula_weight         919.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                79.780(2)
_cell_angle_beta                 67.380(2)
_cell_angle_gamma                88.288(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4147(8)
_cell_length_b                   12.5005(8)
_cell_length_c                   15.0246(10)
_cell_measurement_reflns_used    6635
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.34
_cell_volume                     2116.3(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13034
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.319
_diffrn_reflns_theta_max         23.319
_diffrn_reflns_theta_min         1.493
_exptl_absorpt_coefficient_mu    1.200
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       plate
_exptl_crystal_F_000             941
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4196
_reflns_number_total             6092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00580f2.cif
_cod_data_source_block           mo_Sam_DPTC_CuAce_PF6_0m
_cod_original_formula_sum        'C40.50 H33.50 Cu2 N12 O0.50 S3'
_cod_database_code               7228371
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              57613