Anion-controlled structures and luminescent properties of three Cd(ii) complexes assembled by a 2-substituted 8-hydroxyquinoline ligand
Yuan, Guozan; Rong, Lulu; Qiao, Xuelong; Ma, Li; Wei, Xianwen; CrystEngComm 15 (2013) 7307–; doi:10.1039/c3ce40348c

data_7210252
_publ_section_title
;
 Anion-controlled structures and luminescent properties of three Cd(ii)
 complexes assembled by a 2-substituted 8-hydroxyquinoline ligand
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7307
_journal_paper_doi               10.1039/c3ce40348c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C51 H30 Cd2 Cl6 I N3 O3'
_chemical_formula_weight         1297.18
_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                 106.257(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.880(2)
_cell_length_b                   24.478(3)
_cell_length_c                   26.637(4)
_cell_measurement_reflns_used    11258
_cell_measurement_temperature    58(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.57
_cell_volume                     9940(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      58(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22554
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         11258
_refine_ls_number_restraints     582
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                6624
_reflns_number_total             11258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40348c.txt
_cod_data_source_block           f:\paper-~1\anionc~1\r2025b\ygz
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210252