Diaquabis(4,4'-bipyridine-<i>N</i>)bis(dihydrogenphosphato-<i>O</i>)copper(II): blocking of extended metal–ligand coordination by hydrogen bonding
Abu-Shandi, Khalid; Janiak, Christoph; Kersting, Berthold; Acta Crystallographica Section C 57 (2001) 1261–1264; doi:10.1107/S0108270101012914

data_2012332
_publ_section_title
;Diaquabis(4,4'-bipyridine-<i>N</i>)bis(dihydrogenphosphato-<i>O</i>)copper(II):
 blocking of extended metal--ligand coordination by hydrogen bonding
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1261
_journal_page_last               1264
_journal_paper_doi               10.1107/S0108270101012914
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (H2 P O4)2 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H24 Cu N4 O10 P2'
_chemical_formula_sum            'C20 H24 Cu N4 O10 P2'
_chemical_formula_weight         605.91
_chemical_name_common            '[Cu(H~2~PO~4~)~2~(H~2~O)~2~(4,4'-bipy)~2~]'
_chemical_name_systematic
;
Diaquabis(4,4'-bipyridine)bis(dihydrogenphosphato)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.693(5)
_cell_angle_beta                 82.008(5)
_cell_angle_gamma                89.172(5)
_cell_formula_units_Z            2
_cell_length_a                   7.948(2)
_cell_length_b                   10.208(2)
_cell_length_c                   14.362(3)
_cell_measurement_reflns_used    3065
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.44
_cell_volume                     1150.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) and SHELXTL-Plus'
_computing_structure_solution
'SHELXS97 (Sheldrick, 1997) and SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0395
_diffrn_reflns_av_sigmaI/netI    .0590
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10246
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0348P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0959
_reflns_number_gt                3065
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1468.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012332
_cod_database_fobs_code          2012332