The effect of pressure on the crystal structure of [Gd(PhCOO)3(DMF)]n to 3.7 GPa and the transition to a second phase at 5.0 GPa.
Parois, Pascal; Moggach, Stephen A.; Lennie, Alistair R.; Warren, John E.; Brechin, Euan K.; Murrie, Mark; Parsons, Simon; Dalton transactions (Cambridge, England : 2003) 39 (2010) 7004–7011; doi:10.1039/c0dt00046a

data_7025912
_publ_section_title
;
 The effect of pressure on the crystal structure of [Gd(PhCOO)3(DMF)]n to
 3.7 GPa and the transition to a second phase at 5.0 GPa.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7004
_journal_page_last               7011
_journal_paper_doi               10.1039/c0dt00046a
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H44 Gd2 N2 O14'
_chemical_formula_sum            'C48 H44 Gd2 N2 O14'
_chemical_formula_weight         1187.38
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-02-27
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0734(2)
_cell_length_b                   20.0734(2)
_cell_length_c                   9.13850(10)
_cell_measurement_reflns_used    7883
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     3682.28(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.712
_diffrn_measured_fraction_theta_max 0.586
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48650
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19799
_diffrn_reflns_theta_full        15.232
_diffrn_reflns_theta_max         20.310
_diffrn_reflns_theta_min         1.389
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.96
_refine_diff_density_min         -2.62
_refine_ls_abs_structure_details 'Flack (1983), 2821 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.83(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9479
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001905
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.81 0.266 0.779
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0831
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0543
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                5867
_reflns_number_total             6303
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.74
_oxford_diffrn_Wilson_scale      119.42
_oxford_refine_ls_r_factor_ref   0.0512
_oxford_refine_ls_scale          0.3096(5)
_oxford_reflns_number_all        6303
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'p-4 in P-4'
_cod_data_source_file            c0dt00046a.txt
_cod_data_source_block           gdpol9_Phase2_5_0GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -4 '
_cod_database_code               7025912