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_4508285
_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            'C24 H44 Cu2 N4 O20 P4'
_chemical_formula_weight         959.59
_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                114.8870(9)
_cell_angle_beta                 93.4440(10)
_cell_angle_gamma                90.8870(9)
_cell_formula_units_Z            1
_cell_length_a                   9.55800(10)
_cell_length_b                   10.0640(2)
_cell_length_c                   10.9450(2)
_cell_measurement_temperature    293(2)
_cell_volume                     952.36(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0105
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8695
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.368
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             494
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                4056
_reflns_number_total             4376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4009625_si_003.cif
_cod_data_source_block           '[Cu(bpy)(EDPA)(H2O)]2.3H2O'
_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.

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               4508285