Hydrothermal synthesis of benzothiazole‒carboxylic cadmium(ii) coordination networks: pH-controlled topologies and compositional distributions
Yu, Hai-Yang; Fang, Xin; Zhang, Ke-Ke; Lin, Mei-Jin; Gao, Dan; Huang, Ming-Dong; Wang, Jun-Dong; CrystEngComm 15 (2013) 343–; doi:10.1039/c2ce26559a

data_7209094
_publ_section_title
;
 Hydrothermal synthesis of benzothiazole--carboxylic cadmium(ii)
 coordination networks: pH-controlled topologies and compositional
 distributions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              343
_journal_paper_doi               10.1039/c2ce26559a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C16 H10 Cd N4 O4 S2'
_chemical_formula_sum            'C16 H10 Cd N4 O4 S2'
_chemical_formula_weight         498.80
_chemical_name_common
Bis(2-amino-1,3-benzothiazole-6-carboxylate)-cadmium(ii)
_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                81.28(3)
_cell_angle_beta                 87.91(3)
_cell_angle_gamma                75.48(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4133(17)
_cell_length_b                   9.7073(19)
_cell_length_c                   11.035(2)
_cell_measurement_reflns_used    2970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.0818
_cell_volume                     862.4(3)
_computing_cell_refinement       'Crystalclear(Rigaku Inc., 2007)'
_computing_data_collection       'Crystalclear(Rigaku Inc., 2007)'
_computing_data_reduction        'Crystalclear(Rigaku Inc., 2007)'
_computing_molecular_graphics    'ORTEX (P. McArdle, 1995)'
_computing_publication_material  'SHELXL-97-2 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       '\w scan'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7224
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_correction_T_min  0.7626
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS; Higashi, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.3600
_exptl_crystal_size_mid          0.2600
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+1.2810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                3627
_reflns_number_total             3799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26559a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209094