Influence of structure-directing polyhedra and heterocyclic ligands on the chain structures and O/F ordering in a series of zinc vanadium oxyfluorides
Ahmed, Belal; Jo, Hongil; Lee, Suheon; Choi, Kwang-Yong; Ok, Kang Min; CrystEngComm  (2020) –; doi:10.1039/D0CE00318B

data_7240242
_publ_section_title
;
 Influence of structure-directing polyhedra and heterocyclic ligands on
 the chain structures and O/F ordering in a series of zinc vanadium
 oxyfluorides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00318B
_journal_year                    2020
_chemical_formula_moiety         'C15 H20 F8 N10 O2 V2 Zn2'
_chemical_formula_sum            'C15 H20 F8 N10 O2 V2 Zn2'
_chemical_formula_weight         757.07
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-02-21 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.856(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0346(9)
_cell_length_b                   13.9323(7)
_cell_length_c                   8.4240(5)
_cell_measurement_reflns_used    3490
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.92
_cell_measurement_wavelength     0.71073
_cell_volume                     2465.7(2)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'Bruker APEX2 software'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.022571
_diffrn_orient_matrix_UB_12      0.075527
_diffrn_orient_matrix_UB_13      -0.06441
_diffrn_orient_matrix_UB_21      -0.027232
_diffrn_orient_matrix_UB_22      0.035124
_diffrn_orient_matrix_UB_23      0.057403
_diffrn_orient_matrix_UB_31      0.113472
_diffrn_orient_matrix_UB_32      0.021218
_diffrn_orient_matrix_UB_33      -0.001771
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16903
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         1.754
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.754
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+12.5687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                2009
_reflns_number_total             3097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00318b2.cif
_cod_data_source_block           compd_1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7240242
_shelx_estimated_absorpt_t_min   0.446
_shelx_estimated_absorpt_t_max   0.697