A New Family of Cadmium(II) Coordination Polymers from Coligands: Effect of the Coexistent Groups (R = H, −NO2, −OH) on Crystal Structures and Properties
Li, Xiaoju; Cao, Rong; Bi, Wenhua; Wang, Yanqin; Wang, Yuling; Li, Xing; Guo, Zhengang; Crystal Growth & Design 5 (2005) 1651–; doi:10.1021/cg050126d

data_4505165
_publ_section_title
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 A New Family of Cadmium(II) Coordination Polymers from Coligands:&#x2009;
 Effect of the Coexistent Groups (R = H, &#x2212;NO2, &#x2212;OH) on
 Crystal Structures and Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1651
_journal_paper_doi               10.1021/cg050126d
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C13 H13 Cd N2 O5'
_chemical_formula_weight         389.65
_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                70.035(10)
_cell_angle_beta                 67.654(12)
_cell_angle_gamma                79.818(14)
_cell_formula_units_Z            2
_cell_length_a                   8.542
_cell_length_b                   9.24300(10)
_cell_length_c                   10.1091(2)
_cell_measurement_temperature    173(2)
_cell_volume                     692.83(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5365
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.599
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0344
_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          0.1027
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                2805
_reflns_number_total             3124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050126dsi20050405_094407.cif
_cod_data_source_block           '[Cd(bimb)0.5(bdc)(H2O)]n'
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        692.835(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505165