Template-Directed One- and Two-Dimensional Copper(II) Diphosphonates: Structures and Characterizations of (NH4)2Cu3(hedp)2(H2O)4, [NH3(CH2)4NH3]Cu3(hedp)2.2H2O, and [NH2(C2H4)2NH2]Cu3(hedp)2 (hedp = 1-Hydroxyethylidenediphosphonate)
Li-Min Zheng; Hui-Hua Song; Chun-Ying Duan; Xin; Inorganic Chemistry 38 (1999) 5061–5066; doi:10.1021/ic990481r

data_4322350
_publ_section_title
;
 Template-Directed One- and Two-Dimensional Copper(II) Diphosphonates:
 Structures and Characterizations of (NH4)2Cu3(hedp)2(H2O)4,
 [NH3(CH2)4NH3]Cu3(hedp)2.2H2O, and [NH2(C2H4)2NH2]Cu3(hedp)2 (hedp =
 1-Hydroxyethylidenediphosphonate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5061
_journal_page_last               5066
_journal_paper_doi               10.1021/ic990481r
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C4 H13 Cu1.5 N O8 P2'
_chemical_formula_weight         360.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                111.68(2)
_cell_angle_beta                 96.188(14)
_cell_angle_gamma                96.97(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4840(12)
_cell_length_b                   8.032(3)
_cell_length_c                   10.007(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.32
_cell_measurement_theta_min      6.80
_cell_volume                     547.2(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2017
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.261
_exptl_absorpt_correction_T_max  0.4738
_exptl_absorpt_correction_T_min  0.3397
_exptl_absorpt_correction_type   'empirical psi-scan'
_exptl_crystal_colour            pale-blue
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_description       block
_exptl_crystal_F_000             363
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         '1.422 (0.954\%A from Cu(2))'
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.0020(19)
_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   1.057
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1865
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+2.3994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1523
_refine_ls_wR_factor_obs         0.1432
_reflns_number_observed          1589
_reflns_number_total             1865
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990481r_2.cif
_cod_data_source_block           '[NH3(CH2)4NH3]Cu3(hedp)2.2H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+2.3994P] 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^)+(0.0952P)^2^+2.3994P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        547.3(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C4 H13 Cu1.50 N O8 P2'
_cod_database_code               4322350