Copper(II) hydrogenphosphate, CuHPO~4~
Günther, Christiane; Görls, Helmar; Stachel, Dörte; Acta Crystallographica Section E 65 (2009) i85–; doi:10.1107/S1600536809045632

data_2224196
_publ_section_title
;
 Copper(II) hydrogenphosphate, CuHPO~4~
;
_journal_coeditor_code           FI2089
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i85
_journal_paper_doi               10.1107/S1600536809045632
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Cu H P O4'
_chemical_formula_moiety         'Cu H O4 P'
_chemical_formula_sum            'Cu H O4 P'
_chemical_formula_weight         159.52
_chemical_name_systematic
;
Copper(II) hydrogenphosphate
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.678(2)
_cell_angle_beta                 114.678(2)
_cell_angle_gamma                114.678(2)
_cell_formula_units_Z            6
_cell_length_a                   9.5145(4)
_cell_length_b                   9.5145(4)
_cell_length_c                   9.5145(4)
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.38
_cell_volume                     495.88(6)
_computing_cell_refinement       'DENZO (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3338
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    6.922
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.661
_refine_ls_extinction_coef       0.014(2)
_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   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0403P)^2^+0.166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                654
_reflns_number_total             755
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 3* '
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2224196
_cod_database_fobs_code          2224196