A new naturally-occurring nanoporous copper sheet‒silicate with 6482 cages related to synthetic “CuSH” phases
Welch, Mark D.; Rumsey, Michael S.; Journal of Solid State Chemistry 203 (2013) 260–265; doi:10.1016/j.jssc.2013.04.019

data_1562625
_publ_section_title
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 A new naturally-occurring nanoporous copper sheet--silicate with 6482
 cages related to synthetic &#x201C;CuSH&#x201D; phases
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              260
_journal_page_last               265
_journal_paper_doi               10.1016/j.jssc.2013.04.019
_journal_volume                  203
_journal_year                    2013
_chemical_formula_sum            'Ca Cu2 H2 Na2 O21 Si8'
_chemical_formula_weight         775.88
_chemical_name_systematic
;
disodium calcium dicopper octasilicate monohydrate
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.623(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2439(6)
_cell_length_b                   15.7514(4)
_cell_length_c                   10.6008(3)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.3027
_cell_measurement_theta_min      3.3211
_cell_volume                     1661.87(11)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)'
_computing_molecular_graphics    Crystalmaker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Xcalibur EOS detector Agilent Technologies'
_diffrn_measurement_method       '1K CCD-based area detector'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22011
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         34.38
_diffrn_reflns_theta_min         3.33
_diffrn_standards_interval_time  '120 min'
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multiscan ABSPACK'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    3.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0386P)^2^+1.3196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                3055
_reflns_number_total             3418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Na2CaCu2Si8O20.H2O_CIF_file.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multiscan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1661.87(10)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'H2 Ca Cu2 Na2 O21 Si8'
_cod_database_code               1562625
_cod_database_fobs_code 1562625