Synthesis, growth, structure and characterization of molybdenum zinc thiourea complex crystals
Rajasekar, M.; Muthu, K.; Aditya Prasad, A.; Agilandeshwari, R.; Meenakshisundaram, SP; Acta Crystallographica Section B 71 (2015) –; doi:10.1107/S2052520615005922

data_2106020
_publ_section_title
;
 Synthesis, growth, structure and characterization of molybdenum zinc
 thiourea complex crystals
;
_journal_coeditor_code           AO5002
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520615005922
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C3 H12 Mo0.2 N6 O4 S4 Zn0.75'
_chemical_formula_sum            'C3 H12 Mo0.2 N6 O4 S4 Zn0.75'
_chemical_formula_weight         397.44
_chemical_name_systematic        MoZTS
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.153(2)
_cell_length_b                   7.7691(14)
_cell_length_c                   15.408(3)
_cell_measurement_temperature    273
_cell_volume                     1335.1(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.5658
_diffrn_measured_fraction_theta_max 0.5658
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3997
_diffrn_reflns_theta_full        29.1282
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    2.27
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_density_diffrn    1.9533
_exptl_crystal_description       irregular
_exptl_crystal_F_000             797.3593
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.2803
_refine_diff_density_min         -0.5011
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.071(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0332
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.1162
_refine_ls_shift/su_mean         0.0062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                1894
_reflns_number_total             2028
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ao5002sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-31
;
_cod_database_code               2106020
_cod_database_fobs_code          2106020