Ligand and Anion Effects on the Morphology of Aqueous Substructures Entrained within One-Dimensional [CuL4X] Coordination Polymer Matrices (L = 2,4‘-Bipyridine, 4-Phenylpyridine; X = SO42-, SiF62-)
Springsteen, Caleb H.; Sweeder, Ryan D.; LaDuca, Robert L.; Crystal Growth & Design 6 (2006) 2308–; doi:10.1021/cg060229b

data_4508776
_publ_section_title
;
 Ligand and Anion Effects on the Morphology of Aqueous Substructures
 Entrained within One-Dimensional [CuL4X] Coordination Polymer Matrices (L
 = 2,4&#x2018;-Bipyridine, 4-Phenylpyridine; X = SO42-, SiF62-)
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2308
_journal_paper_doi               10.1021/cg060229b
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C44 H46 Cu N4 O9 S'
_chemical_formula_weight         870.45
_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-97
_cell_angle_alpha                90.636(5)
_cell_angle_beta                 108.398(5)
_cell_angle_gamma                116.762(5)
_cell_formula_units_Z            2
_cell_length_a                   12.796(4)
_cell_length_b                   13.491(4)
_cell_length_c                   14.131(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2032.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_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  0.1012
_diffrn_reflns_av_sigmaI/netI    0.1444
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9713
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.0902
_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^)+(0.0853P)^2^+1.3231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                5748
_reflns_number_total             9713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060229bsup1.cif
_cod_data_source_block           2cu(4-phpyr)4so4
_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_cell_volume        2032.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508776