Supramolecular Isomerism in Cadmium Hydroxide Phases. Temperature-Dependent Synthesis and Structure of Photoluminescent Coordination Polymers of α- and β-Cd2(OH)2(2,4-pyda)
Tong, Ming-Liang; Hu, Sheng; Wang, Jing; Kitagawa, Susumu; Ng, Seik Weng; Crystal Growth & Design 5 (2005) 837–; doi:10.1021/cg049610r

data_4504897
_publ_section_title
;
 Supramolecular Isomerism in Cadmium Hydroxide Phases.
 Temperature-Dependent Synthesis and Structure of Photoluminescent
 Coordination Polymers of \a- and \b-Cd2(OH)2(2,4-pyda)
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              837
_journal_paper_doi               10.1021/cg049610r
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C7 H5 Cd2 N O6'
_chemical_formula_weight         423.92
_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                 106.992(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4291(9)
_cell_length_b                   6.0983(5)
_cell_length_c                   15.2762(13)
_cell_measurement_temperature    293(2)
_cell_volume                     929.15(14)
_computing_cell_refinement
'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997'
_computing_data_collection       'SMART for Windows NT, Bruker AXS Inc., 1998'
_computing_data_reduction
'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997'
_computing_molecular_graphics
'XP-Interactive Molecular Graphics, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '\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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5522
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    4.588
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.00052(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+0.3085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                1989
_reflns_number_total             2126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049610rsi20041118_062723.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4504897