Inorganic-Organic Hybrid Composites Containing MQ (II-VI) Slabs: A New Class of Nanostructures with Strong Quantum Confinement and Periodic Arrangement
Huang, Xiaoying; Heulings, IV, Harry R.; Le, Vina; Li, Jing; Chemistry of Materials 13 (2001) 3754–3759; doi:10.1021/cm010403d

data_4000083
_publ_section_title
;
 Inorganic-Organic Hybrid Composites Containing MQ (II-VI) Slabs:
 A New Class of Nanostructures with Strong Quantum Confinement and
 Periodic Arrangement
;
_journal_coden_ASTM              CMATEX
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3754
_journal_page_last               3759
_journal_paper_doi               10.1021/cm010403d
_journal_volume                  13
_journal_year                    2001
_chemical_formula_moiety         MnSe(en)1/2
_chemical_formula_sum            'C H4 Mn N Se'
_chemical_formula_weight         163.95
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   6.7110(10)
_cell_length_b                   6.6140(10)
_cell_length_c                   17.720(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.35
_cell_measurement_theta_min      6.81
_cell_volume                     786.5(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_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  0.0343
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
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_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  7200S
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.372
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.2328
_exptl_absorpt_correction_type   'Empirical psi scans'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       0.0071(5)
_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   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                634
_reflns_number_total             772
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-01
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4000083