The size of the metal ion controls the structures of the coordination polymers of benzo-2,1,3-selenadiazole
Lee, Lucia Myongwon; Elder, Philip J. W.; Dube, Paul A.; Greedan, John E.; Jenkins, Hilary A.; Britten, James F.; Vargas-Baca, Ignacio; CrystEngComm 15 (2013) 7434–; doi:10.1039/c3ce40752g

data_7214583
_publ_section_title
;
 The size of the metal ion controls the structures of the coordination
 polymers of benzo-2,1,3-selenadiazole
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7434
_journal_paper_doi               10.1039/c3ce40752g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C6 H4 Cd0.50 Cl N2 Se'
_chemical_formula_sum            'C6 H4 Cd0.5 Cl N2 Se'
_chemical_formula_weight         274.72
_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                78.814(7)
_cell_angle_beta                 82.416(8)
_cell_angle_gamma                82.514(7)
_cell_formula_units_Z            2
_cell_length_a                   3.7767(17)
_cell_length_b                   9.284(4)
_cell_length_c                   10.824(5)
_cell_measurement_reflns_used    451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      3.22
_cell_volume                     366.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1495
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    6.808
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.002
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.768
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1495
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0740P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                959
_reflns_number_total             1495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40752g.txt
_cod_data_source_block           twin5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C6 H4 Cd0.50 Cl N2 Se'
_cod_database_code               7214583