Redetermination of junitoite, CaZn~2~Si~2~O~7~·H~2~O
Yang, Hexiong; Jenkins, Neil G.; Downs, Robert T.; Acta Crystallographica Section E 68 (2012) i73–i73; doi:10.1107/S1600536812037622

data_2236696
_publ_section_title
;
 Redetermination of junitoite, CaZn~2~Si~2~O~7~&#x00B7;H~2~O
;
_journal_coeditor_code           WM2677
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i73
_journal_page_last               i73
_journal_paper_doi               10.1107/S1600536812037622
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source        'Christmas Mine, Gila County, Arizona, USA'
_chemical_formula_iupac          'Ca Zn2 Si2 O7, H2 O'
_chemical_formula_moiety         'O7 Si2 Zn2, H2 O, Ca'
_chemical_formula_sum            'Ca H2 O8 Si2 Zn2'
_chemical_formula_weight         357.02
_chemical_name_common            Junitoite
_chemical_name_mineral           Junitoite
_chemical_name_systematic
;
calcium dizinc disilicate monohydrate
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.530(4)
_cell_length_b                   6.3056(18)
_cell_length_c                   8.562(3)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.181
_cell_measurement_theta_min      4.331
_cell_volume                     676.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2719
_diffrn_reflns_theta_full        33.25
_diffrn_reflns_theta_max         33.25
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.214
_exptl_absorpt_correction_T_max  0.6842
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.645
_refine_ls_abs_structure_details 'Flack (1983), 580 Friedel pairs'
_refine_ls_abs_structure_Flack   0.023(12)
_refine_ls_extinction_coef       0.0120(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1257
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0094P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0436
_reflns_number_gt                1189
_reflns_number_total             1257
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2677.cif
_cod_data_source_block           I
_cod_original_cell_volume        676.5(3)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A e a 2'
_cod_database_code               2236696
_cod_database_fobs_code          2236696