A series of oxyfluoride chains containing asymmetric basic building units of both early- and late-transition metal cations
Belal Ahmed; Hongil Jo; Sung Won Yoon; Kwang Yong Choi; Kang Min Ok; Journal of Solid State Chemistry 267 (2018) 140–145; doi:10.1016/j.jssc.2018.08.021

data_1560775
_publ_section_title
;
 A series of oxyfluoride chains containing asymmetric basic building units
 of both early- and late-transition metal cations
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              140
_journal_page_last               145
_journal_paper_doi               10.1016/j.jssc.2018.08.021
_journal_volume                  267
_journal_year                    2018
_chemical_formula_moiety         'C16 H24 Cu F4 Mo N8 O2'
_chemical_formula_sum            'C16 H24 Cu F4 Mo N8 O2'
_chemical_formula_weight         595.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.07(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5890(19)
_cell_length_b                   17.185(3)
_cell_length_c                   14.856(3)
_cell_measurement_reflns_used    30571
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.401
_cell_measurement_theta_min      33.75
_cell_measurement_wavelength     0.7
_cell_volume                     2410.4(8)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15201
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         24.835
_diffrn_reflns_theta_min         1.801
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0835P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0
_reflns_number_gt                3005
_reflns_number_total             4208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-267-140.cif
_cod_data_source_block           1
_cod_original_cell_volume        2410.3(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560775
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.986