Single crystal structure analysis via magnetically oriented microcrystal arrays
Kimura, Fumiko; Oshima, Wataru; Matsumoto, Hiroko; Uekusa, Hidehiro; Aburaya, Kazuaki; Maeyama, Masataka; Kimura, Tsunehisa; CrystEngComm 16 (2014) 6630–; doi:10.1039/c4ce00839a

data_7216049
_publ_section_title
;
 Single crystal structure analysis via magnetically oriented microcrystal
 arrays
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6630
_journal_paper_doi               10.1039/c4ce00839a
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C3 H7 N O2 '
_chemical_formula_sum            'C3 H7 N O2'
_chemical_formula_weight         89.09
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.7837(3)
_cell_length_b                   6.0328(3)
_cell_length_c                   12.3406(6)
_cell_measurement_reflns_used    3884
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.6
_cell_volume                     430.59(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      293.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4818
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             192.00
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.80
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     56
_refine_ls_number_reflns         488
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0691P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                381
_reflns_number_total             488
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4ce00839a1.cif
_cod_data_source_block           '_ProfKimura_Ala_small_Cu'
_cod_depositor_comments
'Adding full bibliography for 7216049--7216051.cif.'
_cod_original_formula_sum        'C3 H7 N O2 '
_cod_database_code               7216049