Bis(acetonitrile-<i>N</i>)diaquatrichloroerbium(III) Acetonitrile Solvate
Errington, William; Spry, Marcus P.; Willey, Gerald R.; Acta Crystallographica Section C 54 (1998) 290–291; doi:10.1107/S0108270197015163

data_2007105
_publ_section_title
;
 Bis(acetonitrile-<i>N</i>)diaquatrichloroerbium(III) Acetonitrile
 Solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              290
_journal_page_last               291
_journal_paper_doi               10.1107/S0108270197015163
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Er Cl3 (C2 H3 N1)2 (H2 O1)2], C2 H3 N'
_chemical_formula_moiety         'C6 H13 Cl3 Er N3 O2'
_chemical_formula_sum            'C6 H13 Cl3 Er N3 O2'
_chemical_formula_weight         432.80
_chemical_name_systematic
;
 Diacetonitrilediaquotrichloroerbium(III) Acetonitrile Solvate.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.036(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6642(6)
_cell_length_b                   9.5221(6)
_cell_length_c                   16.1965(4)
_cell_measurement_reflns_used    6151
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.21
_cell_volume                     1425.06(13)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996b)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1994b)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8331
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    6.438
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   'multi-scan (SADABS; Sheldrick, 1996a)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.86
_refine_diff_density_min         '-1.285 e \%A^-3^ (0.80\%A from Er1)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.985
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.984
_refine_ls_restrained_S_obs      1.022
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_obs          .024
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0249P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.052
_refine_ls_wR_factor_obs         .050
_reflns_number_observed          2796
_reflns_number_total             3346
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1345.cif
_cod_data_source_block           mps
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0249P)^2^] 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^)+(0.0249P)^2^]
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        1425.10(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007105
_cod_database_fobs_code          2007105