From Linear Inorganic Chains to Helices: Chirality in the M(pyz)(H2O)2MoO2F4 (M = Zn, Cd) Compounds
Paul A. Maggard; Amy L. Kopf; Charlotte L. Stern; Kenneth R. Poeppelmeier; Kang Min Ok; P. Shiv Halasyamani; Inorganic Chemistry 41 (2002) 4852–4858; doi:10.1021/ic0255712

data_4318532
_publ_section_title
;
 From Linear Inorganic Chains to Helices: Chirality in the
 M(pyz)(H2O)2MoO2F4 (M = Zn, Cd) Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4852
_journal_page_last               4858
_journal_paper_doi               10.1021/ic0255712
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C4 H4 N2, Mo O2 F4, 2(H2 O), Cd'
_chemical_formula_sum            'C4 H8 Cd F4 Mo N2 O4'
_chemical_formula_weight         432.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   7.4328(7)
_cell_length_b                   7.4328(7)
_cell_length_c                   16.376(2)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     783.51(14)
_computing_data_collection       SMARTNT
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'ATOMS Ver 5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Bruker_AXS
_diffrn_measurement_method       CCD
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7149
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    3.294
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent light brown'
_exptl_crystal_density_diffrn    2.724
_exptl_crystal_density_meas      2.74(1)
_exptl_crystal_density_method    'flotation pycnometry'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_coef       0.0011(6)
_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   0.542
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.542
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+16.4494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                1265
_reflns_number_total             1265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255712_s2.cif
_cod_data_source_block           CdMoO2F4
_cod_original_cell_volume        783.49(15)
_cod_original_formula_sum        'Cd Mo F4 O4 N2 C4 H8'
_cod_database_code               4318532