Extreme Molecular Orientations in a Dimorphic System: Polar/Centric and Polar/Polar Cogrowth Crystal Architectures
Anthony, S. Philip; Raghavaiah, P.; Radhakrishnan, T. P.; Crystal Growth & Design 3 (2003) 631–; doi:10.1021/cg0340594

data_4517034
_publ_section_title
;
 Extreme Molecular Orientations in a Dimorphic System: Polar/Centric and
 Polar/Polar Cogrowth Crystal Architectures
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              631
_journal_paper_doi               10.1021/cg0340594
_journal_volume                  3
_journal_year                    2003
_chemical_formula_moiety         C19H26N2O4Zn
_chemical_formula_sum            'C9.5 H13 N O2 Zn0.5'
_chemical_formula_weight         205.89
_chemical_name_systematic        Bis(acac)-(4-pyrrolidino)pyridinozinc(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.93(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.994(6)
_cell_length_b                   12.322(12)
_cell_length_c                   15.365(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2011(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.476
_diffrn_measured_fraction_theta_max 0.476
_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  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2113
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.246
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Square-block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.45
_geom_special_details
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.40
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1236
_refine_special_details
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_reflns_number_gt                1753
_reflns_number_total             1971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0340594si20030411_030205.cif
_cod_data_source_block           ZNPPA1
_cod_depositor_comments
;
 Corrected multiple issues that were introduced during the initial deposition
 process. Due to a CIF syntax error in the original file, several data blocks
 were incorrectly merged into a single data block. As a result, the deposited
 data block did not describe a real crystal structure. To correct this, multiple
 data items had to be replaced or removed altogether.

 Antanas Vaitkus,
 2020-01-27
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_cod_database_code               4517034