K~2~<i>M</i>(H~2~P~2~O~7~)~2~·2H~2~O (<i>M</i> = Ni, Cu, Zn): orthorhombic forms and Raman spectra
Essehli, Rachid; El Bali, Brahim; Alaoui Tahiri, Aziz; Lachkar, Mohammed; Manoun, Bouchaib; Dušek, Michal; Fejfarova, Karla; Acta Crystallographica Section C 61 (2005) i120–i124; doi:10.1107/S0108270105036656

data_2015107
_publ_section_title
;
 K~2~<i>M</i>(H~2~P~2~O~7~)~2~&#x00B7;2H~2~O (<i>M</i> = Ni, Cu, Zn):
 orthorhombic forms and Raman spectra
;
_journal_coeditor_code           BC1079
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i120
_journal_page_last               i124
_journal_paper_doi               10.1107/S0108270105036656
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'K2 Cu (H2 P2 O7)2 , 2H2 O'
_chemical_formula_moiety         '2K + , Cu 2+ , 2H2 O7 P2 2- , 2H2 O'
_chemical_formula_structural     'K2 Cu (H2 P2 O7)2 (H2 O)2'
_chemical_formula_sum            'Cu H8 K2 O16 P4'
_chemical_formula_weight         529.7
_chemical_name_systematic
;
Dipotassium copper(II) bis(dihydrogendiphosphate) dihydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9128(4)
_cell_length_b                   10.7830(3)
_cell_length_c                   13.4209(5)
_cell_measurement_reflns_used    17123
_cell_measurement_temperature    292
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      3.18
_cell_volume                     1434.56(9)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Pet\<r\'i\<cek et al., 2000)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      292
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Oxford Sapphire 2 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0388
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17123
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by the program Crysalis RED
(Oxford diffraction, 2004). The same program was used for mesasuring the
crystal shape, the absorption correction and the data scaling.
;
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  0.76508
_exptl_absorpt_correction_T_min  0.61634
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2004), using a multifaceted crystal
model]
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.13462
_exptl_crystal_size_mid          0.09031
_exptl_crystal_size_min          0.05470
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    4
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1572
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.0093
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                1244
_reflns_number_total             1572
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bc1079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015107
_cod_database_fobs_code          2015107