Organic‒inorganic hybrid chains and layers constructed from copper-amine cations and early transition metal (Nb, Mo) oxyfluoride anions
Mahenthirarajah, Thushitha; Li, Yang; Lightfoot, Philip; Dalton Transactions  (2009) 3280–3285; doi:10.1039/b900356h

data_7001090
_publ_section_title
;
 Organic--inorganic hybrid chains and layers constructed from
 copper-amine cations and early transition metal (Nb, Mo) oxyfluoride
 anions
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3280
_journal_page_last               3285
_journal_paper_doi               10.1039/b900356h
_journal_year                    2009
_chemical_formula_moiety         'C20 H18 Cu2 F7 N6 Nb O '
_chemical_formula_sum            'C20 H18 Cu2 F7 N6 Nb O'
_chemical_formula_weight         711.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.57(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.469(6)
_cell_length_b                   17.173(10)
_cell_length_c                   7.419(5)
_cell_measurement_reflns_used    3853
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     1114.0(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Confocal optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.271
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.627
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1184
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1144P)^2^+2.4201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                974
_reflns_number_total             1184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900356h.txt
_cod_data_source_block           6
_cod_original_sg_symbol_Hall     '-C 2y '
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_original_formula_sum        'C20 H18 Cu2 F7 N6 Nb O '
_cod_database_code               7001090