Chemical Pressure-Driven Incommensurability in CaPd5: Clues to High-Pressure Chemistry Offered by Complex Intermetallics.
Kilduff, Brandon J.; Fredrickson, Daniel C.; Inorganic chemistry 55 (2016) 6781–6793; doi:10.1021/acs.inorgchem.6b01124

data_4344883
_publ_section_title
;
 Chemical Pressure-Driven Incommensurability in CaPd5: Clues to
 High-Pressure Chemistry Offered by Complex Intermetallics.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6781
_journal_page_last               6793
_journal_paper_doi               10.1021/acs.inorgchem.6b01124
_journal_volume                  55
_journal_year                    2016
_chemical_formula_analytical     'Ca1 Pd5.219'
_chemical_formula_iupac          'Ca1 Pd5.219'
_chemical_formula_structural     'Ca1 Pd5.219'
_chemical_formula_sum            'Ca Pd5.219'
_chemical_formula_weight         595.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_space_group_ssg_name            Cmcm(0\b0)s00
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.1604(11)
_cell_length_b                   9.1488(18)
_cell_length_c                   17.745(3)
_cell_measurement_reflns_used    2933
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.0570
_cell_measurement_theta_min      4.4970
_cell_modulation_dimension       1
_cell_volume                     837.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support MiTeGen
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_index_m_1_max 3
_diffrn_reflns_limit_index_m_1_min -3
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17521
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_power             2000
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    22.965
_exptl_absorpt_correction_T_max  0.00856
_exptl_absorpt_correction_T_min  0.00114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic gray'
_exptl_crystal_density_diffrn    9.441
_exptl_crystal_description       needle
_exptl_crystal_F_000             2081
_exptl_crystal_size_max          0.0900
_exptl_crystal_size_mid          0.0210
_exptl_crystal_size_min          0.0119
_refine_diff_density_max         2.97
_refine_diff_density_min         -2.84
_refine_ls_extinction_coef       245(9)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.71
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_number_constraints    0
_refine_ls_number_parameters     102
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.0170
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                1096
_reflns_number_total             3206
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic6b01124_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_formula_sum        'Ca1 Pd5.219'
_cod_database_code               4344883