Molecular Engineering Design to Resolve the Layering Habit and Polymorphism Problems in Deep UV NLO Crystals: New Structures in MM′Be2B2O6F (M═Na, M′═Ca; M═ K, M′═Ca, Sr)
Huang, Hongwei; Yao, Jiyong; Lin, Zheshuai; Wang, Xiaoyang; He, Ran; Yao, Wenjiao; Zhai, Naixia; Chen, Chuangtian; Chemistry of Materials 23 (2011) 5457–; doi:10.1021/cm202870q

data_4000836
_publ_section_title
;
 Molecular Engineering Design to Resolve the Layering Habit and
 Polymorphism Problems in Deep UV NLO Crystals: New Structures in
 MM&#x2032;Be2B2O6F (M&#x2550;Na, M&#x2032;&#x2550;Ca; M&#x2550; K,
 M&#x2032;&#x2550;Ca, Sr)
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5457
_journal_paper_doi               10.1021/cm202870q
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'B2 Be2 Ca F K O6'
_chemical_formula_weight         233.82
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.7054(16)
_cell_length_b                   4.7054(16)
_cell_length_c                   14.554(3)
_cell_measurement_temperature    293(2)
_cell_volume                     279.07(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3409
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    1.869
_exptl_crystal_density_diffrn    2.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             228
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                267
_reflns_number_total             283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm202870q_si_002.cif
_cod_data_source_block           final
_cod_depositor_comments
;

2021-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'B4 Be4 Ca2 F2 K2 O12'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     467.64
_cod_database_code               4000836