1,2-, 1,3- and 1,4-Benzenedicarboxylates of Cd and Zn of different dimensionalities: Process of formation of the three-dimensional structure
Thirumurugan, A.; Rao, C. N. R.; Journal of Materials Chemistry 15 (2005) 3852–; doi:10.1039/b504666a

data_7203793
_publ_section_title
;
 1,2-, 1,3- and 1,4-Benzenedicarboxylates of Cd and Zn of different
 dimensionalities: Process of formation of the three-dimensional
 structure
;
_journal_issue                   35-36
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3852
_journal_paper_doi               10.1039/b504666a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C20 H13 Cd N2 O4.5'
_chemical_formula_weight         465.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.6530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4883(2)
_cell_length_b                   13.14830(10)
_cell_length_c                   13.1207(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1733.50(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7056
_diffrn_reflns_theta_full        23.23
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.823542
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0253P)^2^+1.6934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                2058
_reflns_number_total             2485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504666a.txt
_cod_data_source_block           sadcompoundV
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1733.50(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C20 H13 Cd N2 O4.50'
_cod_database_code               7203793