Conformation change of the cyclohexanedicarboxylate ligand toward 2D and 3D La(iii)-organic coordination networks
Kim, YooJin; Jung, Duk-Young; Chemical Communications  (2002) 908–; doi:10.1039/b200658h

data_7114392
_publ_section_title
;
 Conformation change of the cyclohexanedicarboxylate ligand toward 2D and
 3D La(iii)-organic coordination networks
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              908
_journal_paper_doi               10.1039/b200658h
_journal_year                    2002
_chemical_formula_sum            'C24 H38 La2 O16'
_chemical_formula_weight         860.37
_chemical_name_common            '[La2(H2O)2(trans-chdc)1(cis-chdc)2]2H2O'
_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
_cell_angle_alpha                71.981(13)
_cell_angle_beta                 83.635(14)
_cell_angle_gamma                83.845(12)
_cell_formula_units_Z            1
_cell_length_a                   8.085(2)
_cell_length_b                   9.0746(8)
_cell_length_c                   10.606(3)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.46
_cell_measurement_theta_min      5.63
_cell_volume                     733.2(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2729
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.6047
_exptl_absorpt_correction_T_min  0.4327
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.988
_refine_ls_goodness_of_fit_obs   0.992
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_restrained_S_obs      0.992
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_obs          0.0368
_refine_ls_shift/esd_max         0.250
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.9350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0992
_refine_ls_wR_factor_obs         0.0967
_reflns_number_observed          2411
_reflns_number_total             2530
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b200658h.txt
_cod_data_source_block           '[La2(H2O)2(trans-chdc)1(cis-chdc)2]2H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.9350P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.9350P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        733.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114392