Synthesis, crystal structure, near-IR photoelectric response of two 1-D selenides: [Cu 2 MSe 5 ]·[Mn(H + -en) 2 (en)] (M=Ge, Sn)
Zhang, Yingying; Hu, Dandan; Yang, Huajun; Lin, Jian; Wu, Tao; Journal of Solid State Chemistry 251 (2017) 61–64; doi:10.1016/j.jssc.2017.04.006

data_1560441
_publ_section_title
;
 Synthesis, crystal structure, near-IR photoelectric response of two 1-D
 selenides: [Cu 2 MSe 5 ]&#x00B7;[Mn(H + -en) 2 (en)] (M=Ge, Sn)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              61
_journal_page_last               64
_journal_paper_doi               10.1016/j.jssc.2017.04.006
_journal_volume                  251
_journal_year                    2017
_chemical_formula_sum            'C6 Cu2 Mn N6 Se5 Sn'
_chemical_formula_weight         851.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.72(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.640(4)
_cell_length_b                   21.044(10)
_cell_length_c                   10.611(5)
_cell_measurement_reflns_used    5415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.300
_cell_measurement_theta_min      3.5940
_cell_volume                     2115.0(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11814
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    12.335
_exptl_crystal_density_diffrn    2.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                3071
_reflns_number_total             3734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-251-61.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
;

2022-11-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1703.24
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2115.1(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12  Cu4 Mn2 N12 Se10 Sn2'
_cod_database_code               1560441