[Ni(4,4'-bpy)2(H2PO4)2].C4H9OH.H2O: a Novel Metal Phosphate That Exhibits Interpenetration of 2D Net into 3D Framework
Yau-Chen Jiang; Yu-Chen Lai; Sue-Lein Wang; Kwang-Hwa Lii; Inorganic Chemistry 40 (2001) 5320–5321; doi:10.1021/ic0106017

data_4320358
_publ_section_title
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 [Ni(4,4'-bpy)2(H2PO4)2].C4H9OH.H2O: a Novel Metal Phosphate That Exhibits
 Interpenetration of 2D Net into 3D Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5320
_journal_page_last               5321
_journal_paper_doi               10.1021/ic0106017
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'hydrothermal synthesis '
_chemical_formula_structural     '[Ni(4,4'-bpy)2(HPO4)2].C4H9OH.H2O'
_chemical_formula_sum            'C24 H32 N4 Ni O10 P2'
_chemical_formula_weight         657.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.1902(7)
_cell_length_b                   16.8168(8)
_cell_length_c                   22.6800(10)
_cell_measurement_reflns_used    5666
_cell_measurement_temperature    295(2)
_cell_volume                     5747.8(5)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXTL Version 5.1'
_computing_structure_solution    'SHELXTL Version 5.1'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens Smart CCD'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30497
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   'empirical based on symmetry equivalents'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       plate
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00023(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    'isotropic, fixed thermal parameter'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_obs          0.0395
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+12.1450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1160
_refine_ls_wR_factor_obs         0.1107
_reflns_number_observed          6086
_reflns_number_total             7029
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0106017.cif
_cod_data_source_block           mar213m
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+12.1450P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+12.1450P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320358