CdHPO~3~ with a channel structure
Wang, Li; Song, Tian-You; Xu, Jia-Ning; Shi, Su-Hua; Acta Crystallographica Section E 63 (2007) i105–i107; doi:10.1107/S1600536807010483

data_2213048
_publ_section_title
;
 CdHPO~3~ with a channel structure
;
_journal_coeditor_code           WM2081
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i105
_journal_page_last               i107
_journal_paper_doi               10.1107/S1600536807010483
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cd H P O3'
_chemical_formula_structural     'Cd (H P O3)'
_chemical_formula_sum            'Cd H O3 P'
_chemical_formula_weight         192.39
_chemical_name_common            'Cadmium phosphite'
_chemical_name_systematic
;
Cadmium phosphate(III)
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   13.509(2)
_cell_length_b                   13.509(2)
_cell_length_c                   8.379(2)
_cell_measurement_reflns_used    2109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      3.01
_cell_volume                     1324.2(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
'SHELXTL (Bruker, 2003) and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2018
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.731
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.924
_refine_diff_density_min         -3.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.055P)^2^+5.8207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                660
_reflns_number_total             679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2081.cif
_cod_data_source_block           I
_cod_original_cell_volume        1324.3(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2213048
_cod_database_fobs_code          2213048