Structural and magnetic properties of (C2TEO-TTP)[Cr(isoq)2(NCS)4]�CH2Cl2
Sayaduzzaman, Mohammad; Katsuhara, Mao; Nii, Hirofumi; Kawamoto, Tadashi; Mori, Takehiko; CrystEngComm 5 (2003) 300–; doi:10.1039/b307621k

data_7205043
_publ_section_title
;
 Structural and magnetic properties of
 (C2TEO-TTP)[Cr(isoq)2(NCS)4]&#xFFFD;CH2Cl2
;
_journal_issue                   51
_journal_name_full               CrystEngComm
_journal_page_first              300
_journal_paper_doi               10.1039/b307621k
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C39 H30 Cl2 Cr N6 O2 S14'
_chemical_formula_weight         1186.45
_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'
_cell_angle_alpha                105.71(6)
_cell_angle_beta                 106.23(7)
_cell_angle_gamma                82.19(5)
_cell_formula_units_Z            2
_cell_length_a                   13.977(9)
_cell_length_b                   18.93(1)
_cell_length_c                   10.148(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2
_cell_volume                     2476(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXIS-II'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8366
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1208.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.931
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     580
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0680
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                3714
_reflns_number_total             8366
_reflns_threshold_expression     I>5.00\s(I)
_cod_data_source_file            b307621k.txt
_cod_data_source_block           RU3H4K
_cod_original_cell_volume        2476(4)
_cod_original_formula_sum        'C39 H30 Cl2 Cr N6 O2 S14 '
_cod_database_code               7205043