Thermodynamically controlled coordination-engineering of novel 2D cadmium thiolate coordination polymers
Louvain, Nicolas; Takashima, Yohei; Kitagawa, Susumu; Furukawa, Shuhei; New Journal of Chemistry 35 (2011) 1265–; doi:10.1039/c1nj20042a

data_7052669
_publ_section_title
;
 Thermodynamically controlled coordination-engineering of novel 2D
 cadmium thiolate coordination polymers
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1265
_journal_paper_doi               10.1039/c1nj20042a
_journal_volume                  35
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_analytical     'C33 H44 Cd2 N6 S4'
_chemical_formula_moiety         'C66 H88 Cd4 N12 S8'
_chemical_formula_sum            'C66 H88 Cd4 N12 S8'
_chemical_formula_weight         1755.67
_chemical_name_systematic
;
?
;
_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_date             2011-04-06T17:08:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.968(3)
_cell_angle_beta                 83.848(3)
_cell_angle_gamma                85.414(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3757(11)
_cell_length_b                   16.437(2)
_cell_length_c                   23.660(3)
_cell_measurement_reflns_used    7867
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      22.488
_cell_measurement_theta_min      1.4958
_cell_measurement_wavelength     0.71073
_cell_volume                     3612.3(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Sirware)'
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.1038
_diffrn_orient_matrix_UB_12      -0.0114
_diffrn_orient_matrix_UB_13      0.026
_diffrn_orient_matrix_UB_21      -0.0162
_diffrn_orient_matrix_UB_22      -0.0549
_diffrn_orient_matrix_UB_23      0.0212
_diffrn_orient_matrix_UB_31      0.0036
_diffrn_orient_matrix_UB_32      -0.0151
_diffrn_orient_matrix_UB_33      -0.0396
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19482
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.5
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSORPTION CORRECTION (EMPIRICAL)
R. H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         9279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+12.2438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                8029
_reflns_number_total             9279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20042a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3612.2(8)
_cod_original_sg_symbol_Hall     '-P -1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052669