A hybrid with uniaxial negative thermal expansion behaviour: the synergistic role of organic and inorganic components
Kai-Yao Wang; Mei-Ling Feng; Liu-Jiang Zhou; Jian-Rong Li; Xing-Hui Qia; Xiao-Ying Huang; Chem.Commun. 50 (2014) 14960–; doi:10.1039/C4cc06373B

data_7115998
_publ_section_title
;
 A hybrid with uniaxial negative thermal expansion behaviour: the
 synergistic role of organic and inorganic components
;
_journal_name_full               Chem.Commun.
_journal_page_first              14960
_journal_paper_doi               10.1039/C4cc06373B
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_sum            'C6 H11 Mn2 N3 S5 Sb2'
_chemical_formula_weight         638.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_length_a                   12.4377(3)
_cell_length_b                   12.2724(4)
_cell_length_c                   21.0852(6)
_cell_measurement_reflns_used    6554
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.0370
_cell_volume                     3218.45(16)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10373
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    5.487
_exptl_absorpt_correction_T_max  0.6099
_exptl_absorpt_correction_T_min  0.2176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                3207
_reflns_number_total             3513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06373b2.cif
_cod_data_source_block           100K
_cod_database_code               7115998