A new mixed-valent copper‒antimony sulfide: [H2NCH2CH2NH2]0.5[Cu2SbS3]
Powell, Anthony V.; Boissière, Sylvain; Chippindale, Ann M.; Journal of the Chemical Society, Dalton Transactions  (2000) 4192–; doi:10.1039/b005111j

data_7010020
_publ_section_title
;
 A new mixed-valent copper--antimony sulfide:
 [H2NCH2CH2NH2]0.5[Cu2SbS3]
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4192
_journal_paper_doi               10.1039/b005111j
_journal_year                    2000
_chemical_compound_source
;
solvothermal synthesis
;
_chemical_formula_moiety         ' C1 H4 Sb1 Cu2 S3 N1 '
_chemical_formula_sum            'C H4 Cu2 N S3 Sb'
_chemical_formula_weight         375.06
_chemical_melting_point          ?
_chemical_name_systematic
;
ethylenediamine copper-antimony sulphide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             00-05-11
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 112.92(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   6.101(1)
_cell_length_b                   18.445(3)
_cell_length_c                   6.518(1)
_cell_measurement_reflns_used    2759
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     675.58(19)
_computing_cell_refinement
;
DIP2000 software DENZO (Otwinowski & Minor, 1996)
;
_computing_data_collection       'DIP2000 software Xpress (MAC Science, 1989)'
_computing_data_reduction
;
DIP2000 software DENZO (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
ATOMS for Windows v4.0
Cameron
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       '  Enraf-Nonius DIP2020 '
_diffrn_measurement_method       \wA
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2759
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.05
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    3.69
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             696.04
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.71
_refine_diff_density_min         -2.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.0875
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1128
_refine_ls_R_factor_obs          0.0553
_refine_ls_shift/esd_max         0.000257
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0645
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_observed          1128
_reflns_number_total             1327
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b005111j.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        675.56
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C1 H4 Sb1 Cu2 S3 N1 '
_cod_database_code               7010020