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_4508284
_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            'C14 H28 Cl Cu N3 O11 P2'
_chemical_formula_weight         575.32
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0990(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.3230(5)
_cell_length_b                   11.0380(2)
_cell_length_c                   13.4260(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4745.54(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10607
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.226
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0284
_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          0.0947
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                4630
_reflns_number_total             5447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4009625_si_003.cif
_cod_data_source_block           Cu(bpy)(ALE)(Cl)4H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        4745.53(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4508284