(4-Carboxynaphthalene-1-carboxylato)bis[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol]zinc(II) 4-carboxynaphthalene-1-carboxylate dihydrate
Qing-Wei Wang; Zhi-Xin Yu; Qing-Long Meng; Xiao-Hong Zhao; Acta Crystallographica Section E 62 (2006) m3012–m3013; doi:10.1107/S1600536806042656

data_2210933
_publ_section_title
;(4-Carboxynaphthalene-1-carboxylato)bis[4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)phenol]zinc(II)
 4-carboxynaphthalene-1-carboxylate dihydrate
;
_journal_coeditor_code           CI2188
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3012
_journal_page_last               m3013
_journal_paper_doi               10.1107/S1600536806042656
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Zn (C12 H7 O4) (C19 H12 N4 O)2] (C12 H7 O4), 2H2 O'
_chemical_formula_moiety         'C50 H31 N8 O6 Zn +, C12 H7 O4 -, 2H2 O'
_chemical_formula_sum            'C62 H42 N8 O12 Zn'
_chemical_formula_weight         1156.41
_chemical_name_systematic
;
(Naphthalene-1,4-dicarboxylato)bis[4-(1H-1,3,7,8-
tetraazacyclopenta[l]phenanthren-2-yl)phenol]zinc(II)
naphthalene-1,4-dicarboxylate dihydrate
;
_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   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.141(3)
_cell_length_b                   16.729(3)
_cell_length_c                   19.595(4)
_cell_measurement_reflns_used    30831
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     5067(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-<i>Plus</i> (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotorating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48539
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.096
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         11528
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0732P)^2^+4.9842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                7908
_reflns_number_total             11528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2188.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210933
_cod_database_fobs_code          2210933