#------------------------------------------------------------------------------
#$Date: 2019-10-01 13:57:51 +0200 (mar 01 de oct de 2019) $
#$Revision: 218969 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000084.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000084
loop_
_publ_author_name
'Huang, Xiaoying'
'Heulings, IV, Harry R.'
'Le, Vina'
'Li, Jing'
_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)2 (C3H10N2)'
_chemical_formula_sum            'C3 H10 Mn2 N2 Se2'
_chemical_formula_weight         341.93
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.383(4)
_cell_length_b                   6.7190(10)
_cell_length_c                   6.5650(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.11
_cell_measurement_theta_min      6.61
_cell_volume                     899.1(3)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1220
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        +-5.0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.829
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Kopfman & Hubber, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_coef       0.0147(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1007
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                1007
_reflns_number_total             1120
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.0000P] 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^)+(0.0500P)^2^+2.0000P] 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      Cmc2(1)
_cod_database_code               4000084
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.20828(5) 0.15020(15) 0.49816(16) 0.0212(3) Uani 1 d . . .
Se Se 0.18491(3) 0.20243(8) 0.12089(18) 0.0198(2) Uani 1 d . . .
N N 0.1233(3) 0.3006(8) 0.6323(13) 0.0228(11) Uani 1 d . . .
H1 H 0.1263 0.2908 0.7849 0.027 Uiso 1 d R . .
H2 H 0.1188 0.4519 0.6345 0.027 Uiso 1 d R . .
C1 C 0.0607(4) 0.2318(13) 0.5525(13) 0.0329(18) Uani 1 d . . .
H3 H 0.0592 0.0900 0.5698 0.039 Uiso 1 d R . .
H4 H 0.0603 0.2604 0.4008 0.039 Uiso 1 d R . .
C2 C 0.0000 0.3173(16) 0.6516(18) 0.029(2) Uani 1 d S . .
H5 H 0.0000 0.3023 0.8302 0.035 Uiso 1 d SR . .
H6 H 0.0000 0.4658 0.6608 0.035 Uiso 1 d SR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn 0.0177(5) 0.0236(5) 0.0222(5) 0.0022(4) -0.0005(5) -0.0003(4)
Se 0.0186(3) 0.0213(3) 0.0195(3) 0.0004(3) 0.0001(4) -0.0001(2)
N 0.020(3) 0.026(2) 0.023(3) 0.000(3) 0.001(4) -0.001(2)
C1 0.018(4) 0.040(4) 0.040(4) -0.015(3) -0.001(3) 0.000(3)
C2 0.017(5) 0.041(5) 0.028(7) -0.005(5) 0.000 0.000
