Growth and Structural Characterization of Needlelike Crystals in the Y−Ba−Cu−O System
Mele, P.; Ubaldini, A.; Carnasciali, M. M.; Costa, G. A.; Scavini, M.; Crystal Growth & Design 6 (2006) 1761–; doi:10.1021/cg050519c

data_4508623
_publ_section_title
;
 Growth and Structural Characterization of Needlelike Crystals in the
 Y&#x2212;Ba&#x2212;Cu&#x2212;O System
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1761
_journal_paper_doi               10.1021/cg050519c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'Ba2 Cu2 O10 Y4'
_chemical_formula_weight         917.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.175(2)
_cell_length_b                   5.6591(11)
_cell_length_c                   7.1287(14)
_cell_measurement_temperature    293(2)
_cell_volume                     491.16(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29450
_diffrn_reflns_theta_full        52.43
_diffrn_reflns_theta_max         52.43
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    35.502
_exptl_crystal_density_diffrn    6.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_refine_diff_density_max         3.591
_refine_diff_density_min         -2.271
_refine_diff_density_rms         0.434
_refine_ls_extinction_coef       0.0019(3)
_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   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0260P)^2^+2.1943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                2545
_reflns_number_total             2957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050519csup1.cif
_cod_data_source_block           y211a_c
_cod_original_cell_volume        491.16(17)
_cod_database_code               4508623