Bis(isoquinoline-1-carboxylato-κ^2^<i>O</i>,<i>N</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) dimethylformamide sesquisolvate
Daran, Jean-Claude; Lemoine, Pascale; Viossat, Bernard; Acta Crystallographica Section C 58 (2002) m210–m212; doi:10.1107/S0108270102001932

data_2012665
_publ_section_title
;Bis(isoquinoline-1-carboxylato-\k^2^<i>O</i>,<i>N</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
 dimethylformamide sesquisolvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m210
_journal_page_last               m212
_journal_paper_doi               10.1107/S0108270102001932
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Zn (C10 H6 N O2)2 (C12 H8 N2)] , 1.5C3 H7 N O'
_chemical_formula_moiety         'C32 H20 N4 O4 Zn , 1.5C3 H7 N O'
_chemical_formula_sum            'C36.5 H30.5 N5.5 O5.5 Zn'
_chemical_formula_weight         699.55
_chemical_name_systematic
;Bis(isoquinoline-1-carboxylato-\k^2^O,N)(1,10-phenanthroline-\k^2^N,N')zinc(II)
dimethylformamide
 sesquisolvate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 93.220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.077(2)
_cell_length_b                   12.7470(10)
_cell_length_c                   14.4220(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.13
_cell_volume                     3134.4(5)
_computing_cell_refinement       'IPDS software'
_computing_data_collection       'IPDS software (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24106
_diffrn_reflns_theta_full        26.18
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      1.47
_exptl_crystal_density_method    'flotation (CHCl~3~/CH~2~Cl~2~)'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0429P)^2^+1.7050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                5303
_reflns_number_total             6128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1009.cif
_cod_data_source_block           I
_cod_original_cell_volume        3134.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012665
_cod_database_fobs_code          2012665