The diverse structures of Cd(ii) coordination polymers with 1,3,5-benzenetribenzoate tuned by organic bases
Xiang, Hua; Gao, Wen-Yang; Zhong, Di-Chang; Jiang, Long; Lu, Tong-Bu; CrystEngComm 13 (2011) 5825–; doi:10.1039/c1ce05541k

data_7206553
_publ_section_title
;
 The diverse structures of Cd(ii) coordination polymers with
 1,3,5-benzenetribenzoate tuned by organic bases
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5825
_journal_paper_doi               10.1039/c1ce05541k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'(C64 H38 N2 O12 Cd2 ) 2(C10 N2 H8) (C3 H7 N O) 19(H2 O) Cd '
_chemical_formula_sum            'C87 H99 Cd3 N7 O32'
_chemical_formula_weight         2091.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.0760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8416(6)
_cell_length_b                   29.9444(9)
_cell_length_c                   15.9876(5)
_cell_measurement_reflns_used    2518
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      2.78
_cell_volume                     7982.8(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54211
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.7340
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_platon_squeeze_details
;
During the refinement of the structure,
electron density peaks were located that were believed to be
highly disordered solvent molecules and ions (4,4'-bipy,
water molecules, DMF molecules and Cd ions).
Attempts made to model the disordered solvent molecules and ions
were not successful.
So the SQUEEZE routine of the program PLATON was used
in order to eliminate the contribution of these disordered molecules and ions
(Spek, 2003).

Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13
;
_refine_diff_density_max         0.850
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         17712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0506
_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^)+(0.1081P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                13131
_reflns_number_total             17712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05541k.txt
_cod_data_source_block           3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C87 H99 N7 O32 Cd3'
_cod_database_code               7206553