Crystal structure of catena-(tetraaqua-hexakis(N-p-tolylsulfonylglycinato) dineodymium) dihydrate methanol hemisolvate, Nd~2~(H~2~O)~4~(C~9~H~10~NO~4~S) ~6~ · 2H~2~O · 0.5CH~3~OH
Chen, Man-Sheng; Kuang, Dai-Zhi; Zhang, Chun-Hua; Deng, Yi-Fang; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 303–306; doi:

data_8102160
_publ_section_title
;
Crystal structure of catena-(tetraaqua-hexakis(N-p-tolylsulfonylglycinato)
dineodymium) dihydrate methanol hemisolvate, Nd~2~(H~2~O)~4~(C~9~H~10~NO~4~S)
~6~ &#x00B7; 2H~2~O &#x00B7; 0.5CH~3~OH
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              303
_journal_page_last               306
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural
'Nd2(H2O)4(C9H10NO4S)~6~ &#x00B7; 2H~2~O &#x00B7; 0.5CH~3~OH'
_chemical_formula_sum            'C54.5 H74 N6 Nd2 O30.5 S6'
_chemical_formula_weight         1782.04
_chemical_name_systematic
; 
catena-(tetraaqua-hexakis(N-p-tolylsulfonylglycinato)dineodymium) 
dihydrate methanol hemisolvate
;
_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                83.930(8)
_cell_angle_beta                 76.23(1)
_cell_angle_gamma                74.52(1)
_cell_formula_units_Z            2
_cell_length_a                   12.927(1)
_cell_length_b                   16.841(2)
_cell_length_c                   17.478(2)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      11.64
_cell_measurement_theta_min      3.89
_cell_volume                     3558.0(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        4.76
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00106(8)
_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   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         12525
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                10280
_reflns_number_total             12525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2058.cff
_cod_data_source_block           y1522
_cod_depositor_comments
;
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3557.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C54.50 H74 N6 Nd2 O30.50 S6'
_cod_database_code               8102160