Subtle Structural Changes in Coordination Chains: Influence of the Flexibility of the Precursor Ligands and of the Solvent
Wang, Cui-Juan; Ma, Hai-Rui; Wang, Yao-Yu; Liu, Ping; Zhou, Li-Jun; Shi, Qi-Zhen; Peng, Shie-Ming; Crystal Growth & Design 7 (2007) 1811–; doi:10.1021/cg070246g

data_4504297
_publ_section_title
;
 Subtle Structural Changes in Coordination Chains:&#x00A0; Influence of
 the Flexibility of the Precursor Ligands and of the Solvent
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1811
_journal_paper_doi               10.1021/cg070246g
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C19.5 H21 Cu N5 O4.5'
_chemical_formula_weight         460.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.919(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4903(19)
_cell_length_b                   16.417(4)
_cell_length_c                   16.134(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2227.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11165
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_correction_T_min  0.7765
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0018(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0805P)^2^+1.1439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                2796
_reflns_number_total             3954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070246gsi20070606_093007.cif
_cod_data_source_block           xb0575m
_cod_original_formula_sum        'C19.50 H21 Cu N5 O4.50'
_cod_database_code               4504297