Crystal structure and thermodynamic properties of dinickel diphosphate dihydrate Ni<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>[P<sub>2</sub>O<sub>7</sub>].
Kiriukhina, Galina V.; Yakubovich, Olga V.; Shvanskaya, Larisa V.; Ovchenkov, Yevgeniy A.; Volkov, Anatoly S.; Dimitrova, Olga V.; Simonov, Sergey V.; Vasiliev, Alexander N.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17368–17374; doi:10.1039/d0dt03505j

data_7706153
_publ_section_title
;
 Crystal structure and thermodynamic properties of dinickel diphosphate
 dihydrate
 Ni<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>[P<sub>2</sub>O<sub>7</sub>].
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17368
_journal_page_last               17374
_journal_paper_doi               10.1039/d0dt03505j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Ni2 P2 O7,(H2O)2'
_chemical_formula_sum            'H4 Ni2 O9 P2'
_chemical_formula_weight         327.39
_chemical_name_common            'nickel diphosphate hydrate'
_chemical_name_systematic        'dinickel diphosphate dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.507(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.25170(10)
_cell_length_b                   13.7892(3)
_cell_length_c                   7.2894(2)
_cell_measurement_reflns_used    4732
_cell_measurement_temperature    164(2)
_cell_measurement_theta_max      32.3990
_cell_measurement_theta_min      3.1610
_cell_volume                     626.45(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      164(2)
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.991
_diffrn_reflns_theta_min         2.954
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.548
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    3.471
_exptl_crystal_density_meas      ?
_exptl_crystal_description       flattened
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0157P)^2^+0.3800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1700
_reflns_number_total             1822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03505j1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706153
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.560
_shelx_estimated_absorpt_t_max   0.833
_shelx_res_checksum              45415
_shelx_hkl_checksum              46671