Iron(ii) and zinc(ii) monohelical binaphthyl salen complexes
Wiznycia, Alexander V.; Desper, John; Levy, Christopher J.; Chemical Communications  (2005) 4693–4695; doi:10.1039/b508538a

data_7111493
_publ_section_title
;
 Iron(ii) and zinc(ii) monohelical binaphthyl salen complexes
;
_journal_issue                   37
_journal_name_full               'Chemical Communications'
_journal_page_first              4693
_journal_page_last               4695
_journal_paper_doi               10.1039/b508538a
_journal_year                    2005
_chemical_formula_moiety
;
(C50 H30 N2 O2 Zn1) (C1 H4 O1) (C1 H3 O1)0.75 (C1 H2 Cl2)0.25
;
_chemical_formula_sum            'C52 H36.75 Cl0.5 N2 O3.75 Zn'
_chemical_formula_weight         832.68
_chemical_name_common
;2,2'-bis(2-(1-oxy-2-phenanthrenyl)-1-azaethenyl)(1,1'-
binaphthyl)zinc(ii)
;
_chemical_name_systematic
;
2,2'-bis(2-(1-oxy-2-phenanthrenyl)-1-azaethenyl)(1,1'-binaphthyl)zinc(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3373(4)
_cell_length_b                   13.3410(5)
_cell_length_c                   23.6254(8)
_cell_measurement_reflns_used    3931
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.35
_cell_volume                     3888.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41396
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1725
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9192
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.782
_reflns_number_gt                7464
_reflns_number_total             9192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508538asup1.cif
_cod_data_source_block           Compound_(R)-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3888.6(2)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_original_formula_sum        'C52 H36.75 Cl0.50 N2 O3.75 Zn'
_cod_database_code               7111493