Structural complexity in the rare earth metallocene hydride complexes, [(C5Me5)2LnH]2.
Liu, Shan-Shan; Gao, Song; Ziller, Joseph W.; Evans, William J.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15526–15531; doi:10.1039/c4dt02194k

data_7032061
_publ_section_title
;
 Structural complexity in the rare earth metallocene hydride complexes,
 [(C5Me5)2LnH]2.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15526
_journal_page_last               15531
_journal_paper_doi               10.1039/c4dt02194k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C20 H30 Gd'
_chemical_formula_weight         427.69
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_cell_length_b                   14.1780(11)
_cell_length_c                   16.7183(13)
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_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.48
_cell_volume                     3724.1(5)
_computing_cell_refinement       'Bruker SAINT 7.68a, 2009'
_computing_data_collection       'Bruker APEX2 2011.4-1, 2011'
_computing_data_reduction        'Bruker SAINT 7.68a, 2009'
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_computing_structure_solution    'Bruker SHELXS 2013/1'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.427
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.555
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5971
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       irregular
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_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.226
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+14.5662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4071
_reflns_number_total             4429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02194k2.cif
_cod_data_source_block           ssl9
_cod_depositor_comments
;Adding full bibliography for 7032061--7032064.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2018-03-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H62 Gd2'
_cod_original_formula_weight         857.39
_cod_original_formula_units_Z            4
_cod_database_code               7032061
_shelx_estimated_absorpt_t_min   0.359
_shelx_estimated_absorpt_t_max   0.629
_shelxl_version_number           2013-3
_shelx_res_checksum              53091