The dehydrated copper silicate Na~2~[Cu~2~Si~4~O~11~]: a three-dimensional microporous framework with a linear Si—O—Si linkage
Cunha-Silva, Luis; Brandão, Paula; Rocha, João; Almeida Paz, Filipe A.; Acta Crystallographica Section E 64 (2008) i13–i14; doi:10.1107/S1600536808001608

data_2217426
_publ_section_title
;
 The dehydrated copper silicate Na~2~[Cu~2~Si~4~O~11~]: a
 three-dimensional microporous framework with a linear Si---O---Si
 linkage
;
_journal_coeditor_code           BR2065
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i13
_journal_page_last               i14
_journal_paper_doi               10.1107/S1600536808001608
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na2 (Cu2 O11 Si4)'
_chemical_formula_moiety         '2(Na +), Cu2 O11 Si4 2-'
_chemical_formula_structural     'Na2 Cu2 (Si4 O11)'
_chemical_formula_sum            'Cu2 Na2 O11 Si4'
_chemical_formula_weight         461.44
_chemical_name_systematic
;
disodium dicopper undecaoxide tetrasilicate
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL, manual editing plus enCIFer'
_cell_angle_alpha                96.390(7)
_cell_angle_beta                 97.281(7)
_cell_angle_gamma                100.461(7)
_cell_formula_units_Z            1
_cell_length_a                   5.190(2)
_cell_length_b                   6.299(3)
_cell_length_c                   8.196(4)
_cell_measurement_reflns_used    758
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      58.11
_cell_measurement_theta_min      8.09
_cell_volume                     258.9(2)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD 1000'
_diffrn_measurement_method       \w
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1587
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.709
_exptl_absorpt_correction_T_max  0.8340
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Sheldrick, 2002)
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.579
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0809P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                782
_reflns_number_total             1043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2065.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217426
_cod_database_fobs_code          2217426