Tetra-μ-benzoato-κ^8^<i>O</i>:<i>O</i>'-bis({1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-κ<i>N</i>}zinc(II)): the first crystal structure with papaverine as a ligand
Zeleňák, Vladimír; Sabo, Michal; Massa, Werner; Černák, Juraj; Acta Crystallographica Section C 60 (2004) m85–m87; doi:10.1107/S010827010302883X

data_2013867
_publ_section_title
;Tetra-\m-benzoato-\k^8^<i>O</i>:<i>O</i>'-bis({1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-\k<i>N</i>}zinc(II)):
 the first crystal structure with papaverine as a ligand
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m85
_journal_page_last               m87
_journal_paper_doi               10.1107/S010827010302883X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn2 (C7 H5 O2)4 (C20 H21 N O4)2]'
_chemical_formula_moiety         'C68 H62 N2 O16 Zn2'
_chemical_formula_sum            'C68 H62 N2 O16 Zn2'
_chemical_formula_weight         1293.98
_chemical_name_systematic
;
Tetra-\m-benzoato-\k^2^O,O'-bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-
dimethoxyisoquinoline-\kN)zinc(II)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.799(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1780(9)
_cell_length_b                   14.4118(6)
_cell_length_c                   15.5442(11)
_cell_measurement_reflns_used    8002
_cell_measurement_temperature    193.0(10)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      3.0
_cell_volume                     3109.0(3)
_computing_cell_refinement       'CELL (Stoe, 1997)'
_computing_data_collection       '?EXPOSE (Stoe, 1997)'
_computing_data_reduction        'INTEGRATE (Stoe, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL97 and enCIFer (Smith & Johnson, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193.0(10)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       'D=50mm, \F 0-250\%, \D\F 1.0\%, 1 min/rec'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45411
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0362
_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^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                5836
_reflns_number_total             8890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1689.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013867
_cod_database_fobs_code          2013867