pH modulated assembly in the mixed-ligand system Cd(ii)‒dpstc‒phen: structural diversity and luminescent properties
Zhang, Shu-Quan; Jiang, Fei-Long; Wu, Ming-Yan; Chen, Lian; Luo, Jun-Hua; Hong, Mao-Chun; CrystEngComm 15 (2013) 3992–; doi:10.1039/c3ce27108k

data_7210729
_publ_section_title
;
 pH modulated assembly in the mixed-ligand system Cd(ii)--dpstc--phen:
 structural diversity and luminescent properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3992
_journal_paper_doi               10.1039/c3ce27108k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C40 H31 Cd2 N4 O14.5 S'
_chemical_formula_weight         1056.55
_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                110.429(7)
_cell_angle_beta                 95.307(6)
_cell_angle_gamma                91.644(6)
_cell_formula_units_Z            2
_cell_length_a                   10.905(5)
_cell_length_b                   13.194(7)
_cell_length_c                   14.970(8)
_cell_measurement_reflns_used    2111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2506
_cell_volume                     2005.5(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  \w
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15581
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9042
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0657P)^2^+0.6533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                7048
_reflns_number_total             9042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27108k.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 '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_cell_volume        2005.5(17)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40 H31 Cd2 N4 O14.50 S'
_cod_database_code               7210729