Variation of cis/trans configuration of 3,8-dithiophen and 3,8-di-3-methylthiophen-substituted 1,10-phenanthroline in their cadmium(II) nitrate complexes originating from substituent and anionic effects
Bin Hu; Qian-Qian Liu; Tao Tao, Kun Zhang; Jiao Geng, Wei Huang; Inorganica Chimica Acta 394 (2013) 576–582; doi:10.1016/j.ica.2012.09.029

data_1512794
_publ_section_title
;
 Variation of cis/trans configuration of 3,8-dithiophen and
 3,8-di-3-methylthiophen-substituted 1,10-phenanthroline in their
 cadmium(II) nitrate complexes originating from substituent and anionic
 effects
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              576
_journal_page_last               582
_journal_paper_doi               10.1016/j.ica.2012.09.029
_journal_volume                  394
_journal_year                    2013
_chemical_formula_moiety         'C44 H32 Cd N6 O6 S4'
_chemical_formula_sum            'C44 H32 Cd N6 O6 S4'
_chemical_formula_weight         981.40
_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
_cell_angle_alpha                110.7660(10)
_cell_angle_beta                 91.2000(10)
_cell_angle_gamma                101.0750(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5098(9)
_cell_length_b                   14.7423(13)
_cell_length_c                   14.9092(13)
_cell_measurement_reflns_used    2466
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.757
_cell_measurement_theta_min      2.223
_cell_volume                     2109.7(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.9268
_exptl_absorpt_correction_T_min  0.8996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.836
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7347
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0634P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                4875
_reflns_number_total             7347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-576-582-1.cif
_cod_data_source_block           1
_cod_database_code               1512794