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_7209095
_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_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.655(3)
_cell_length_b                   13.995(3)
_cell_length_c                   13.136(3)
_cell_measurement_reflns_used    3747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.1096
_cell_volume                     2503.8(10)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10345
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.9456
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS; Higashi, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2300
_exptl_crystal_size_mid          0.2100
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          4.784
_refine_ls_shift/su_mean         0.389
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+11.9358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                2625
_reflns_number_total             2844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26559a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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_cell_volume        2503.9(9)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7209095