Solid-state structures of group 1 and group 2 metal 1,5-naphthalenedisulfonates: systematic investigation of lamellar three-dimensional networks constructed by metal arenedisulfonate
Cai, Jiwen; Chen, Cai-Hong; Liao, Cheng-Zhu; Feng, Xiao-Long; Chen, Xiao-Ming; Acta Crystallographica Section B 57 (2001) 520–530; doi:10.1107/S010876810100862X

data_2103693
_publ_section_title
;
 Solid-state structures of group 1 and group 2 metal
 1,5-naphthalenedisulfonates: systematic investigation of lamellar
 three-dimensional networks constructed by metal arenedisulfonate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              520
_journal_page_last               530
_journal_paper_doi               10.1107/S010876810100862X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Ba 2+, C10 H6 O6 S2 2-, H2 O'
_chemical_formula_sum            'C10 H8 Ba O7 S2'
_chemical_formula_weight         441.62
_chemical_name_common            Ba(1,5NDS).H2O
_chemical_name_systematic
;
 barium 1,5-naphthalenedisulfonate monohydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7662(14)
_cell_length_b                   22.080(3)
_cell_length_c                   5.9870(8)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      3.53
_cell_volume                     1291.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .974
_diffrn_measured_fraction_theta_max .974
_diffrn_measurement_device_type  'Bruker Smart 1000 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     .71073
_diffrn_reflns_av_R_equivalents  .0227
_diffrn_reflns_av_sigmaI/netI    .0204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6956
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    3.427
_exptl_absorpt_correction_T_max  .8751
_exptl_absorpt_correction_T_min  .3410
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .04
_refine_diff_density_max         1.259
_refine_diff_density_min         -.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          .0273
_refine_ls_R_factor_gt           .0226
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.4684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0556
_reflns_number_gt                1636
_reflns_number_total             1873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm0044.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               2103693
_cod_database_fobs_code          2103693