Disruption of “Coordination Polymer” Architecture in Cu2+Bis-Phosphonates and Carboxyphosphonates by Use of 2,2′-Bipyridine as Auxiliary Ligand: Structural Variability and Topological Analysis
Demadis, Konstantinos D.; Panera, Aggeliki; Anagnostou, Zafeiria; Varouhas, Dimitris; Kirillov, Alexander M.; Císařová, Ivana; Crystal Growth & Design 13 (2013) 4480–; doi:10.1021/cg4009625

data_4508282
_publ_section_title
;
 Disruption of &#x201C;Coordination Polymer&#x201D; Architecture in
 Cu2+Bis-Phosphonates and Carboxyphosphonates by Use of
 2,2&#x2032;-Bipyridine as Auxiliary Ligand: Structural Variability and
 Topological Analysis
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4480
_journal_paper_doi               10.1021/cg4009625
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C12 H20 Cu N2 O10 P2'
_chemical_formula_weight         477.78
_chemical_name_common            Cu-bpy-HEDP
_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-97
_cell_angle_alpha                91.526(6)
_cell_angle_beta                 90.960(7)
_cell_angle_gamma                93.443(7)
_cell_formula_units_Z            2
_cell_length_a                   8.319(3)
_cell_length_b                   10.378(4)
_cell_length_c                   10.819(4)
_cell_measurement_temperature    301(2)
_cell_volume                     931.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7124
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.836125
_exptl_absorpt_correction_T_min  0.544444
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.586
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    cosntr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.1206
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+15.8611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.2516
_reflns_number_gt                4277
_reflns_number_total             4344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4009625_si_003.cif
_cod_data_source_block           Cu(bpy)(HEDP)(H2O)2H2O
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508282