Structural variety of zinc and copper complexes based on a 2,3-disubstituted 1,2,3,4-tetrahydroquinazoline ligand.
Sanmartín-Matalobos, Jesús; Portela-García, Cristina; Martínez-Rodríguez, Luis; González-Bello, Concepción; Lence, Emilio; García-Deibe, Ana M; Fondo, Matilde; Dalton transactions (Cambridge, England : 2003) 41 (2012) 6998–7004; doi:10.1039/c2dt30550j

data_7019539
_publ_section_title
;
 Structural variety of zinc and copper complexes based on a
 2,3-disubstituted 1,2,3,4-tetrahydroquinazoline ligand.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6998
_journal_page_last               7004
_journal_paper_doi               10.1039/c2dt30550j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C48 H40 N6 O6 S2 Zn, 2(C H4 O), 0.5 (H2 O)'
_chemical_formula_sum            'C50 H49 N6 O8.5 S2 Zn'
_chemical_formula_weight         998.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.269(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.385(4)
_cell_length_b                   10.0122(13)
_cell_length_c                   17.570(2)
_cell_measurement_reflns_used    4083
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.2755
_cell_measurement_theta_min      2.322
_cell_volume                     4628.6(11)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla,2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD SMART1000'
_diffrn_measurement_method       'omega and phi 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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37386
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.7895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         9114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0640P)^2^+3.4476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                6243
_reflns_number_total             9114
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30550j.txt
_cod_data_source_block           Zn(HL)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C50 H49 N6 O8.50 S2 Zn'
_cod_database_code               7019539