RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material.
Tran, T. Thao; He, Jiangang; Rondinelli, James M.; Halasyamani, P. Shiv; Journal of the American Chemical Society  (2015) 150814134038006–; doi:10.1021/jacs.5b06519

data_4124275
_publ_section_title
;
 RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical
 Material.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              150814134038006
_journal_paper_doi               10.1021/jacs.5b06519
_journal_year                    2015
_chemical_formula_sum            'C F Mg O3 Rb'
_chemical_formula_weight         188.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   none
_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            3
_cell_length_a                   9.0160(3)
_cell_length_b                   9.0160(3)
_cell_length_c                   3.9403(2)
_cell_measurement_reflns_used    4664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.76
_cell_measurement_theta_min      2.61
_cell_volume                     277.388(19)
_computing_cell_refinement       'SAINT v7.60A (Bruker-Nonius, 2013)'
_computing_data_collection       'APEX2 v2013.4-1 (Bruker-Nonius, 2013)'
_computing_data_reduction        'SAINT v7.60A (Bruker-Nonius, 2013)'
_computing_structure_refinement  'SHELXS v6.12 (G.M. Sheldrick, 1997)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker DUO APEX II'
_diffrn_measurement_method       CCD
_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    0.0239
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4664
_diffrn_reflns_theta_full        37.76
_diffrn_reflns_theta_max         37.76
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    13.438
_exptl_absorpt_correction_T_max  0.7369
_exptl_absorpt_correction_T_min  0.5758
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.60A'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(5)
_refine_ls_extinction_coef       0.0110(12)
_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   1.027
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0087
_refine_ls_R_factor_gt           0.0086
_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^)+(0.0000P)^2^+1.1475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0199
_refine_ls_wR_factor_ref         0.0199
_reflns_number_gt                570
_reflns_number_total             572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b06519_si_002.cif
_cod_data_source_block           T30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-62m
_cod_database_code               4124275