Using ionic liquids to trap unique coordination environments: polymorphic solvates of ErCl~3~(OH~2~)~4~·2([C~2~mim]Cl)
Hines, C. Corey; Cocalia, Violina A.; Rogers, Robin D.; Chemical Communications (Cambridge, United Kingdom)  (2008) 226–228; doi:10.1039/b711679a

data_7102786
_publ_section_title
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 Using ionic liquids to trap unique coordination environments:
 polymorphic solvates of ErCl~3~(OH~2~)~4~&#x00B7;2([C~2~mim]Cl)
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_journal_coden_ASTM              CHCOFS
_journal_issue                   2
_journal_name_full
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 Chemical Communications (Cambridge, United Kingdom)
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_journal_page_first              226
_journal_page_last               228
_journal_paper_doi               10.1039/b711679a
_journal_year                    2008
_chemical_formula_sum            'C12 H30 Cl5 Er N4 O4'
_chemical_formula_weight         638.91
_chemical_name_common            'Form I'
_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-97
_cell_angle_alpha                78.3420(10)
_cell_angle_beta                 83.5100(10)
_cell_angle_gamma                60.5170(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7022(6)
_cell_length_b                   8.8756(6)
_cell_length_c                   18.1830(12)
_cell_measurement_reflns_used    7111
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.29
_cell_volume                     1197.17(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7812
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    4.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.694
_refine_diff_density_min         -2.564
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0329(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+2.9165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                5079
_reflns_number_total             5240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711679a.txt
_cod_data_source_block           c1
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102786