#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003552
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1144
_journal_page_last    	1146
_publ_section_title
;
The Phenylhydrazone Form of 2-(4-Chlorophenylazo)-1,3-indandione
;
_chemical_formula_moiety    	'C15 H9 Cl1 N2 O2'
_chemical_formula_sum            'C15 H9 Cl N2 O2'
_[local]_cod_chemical_formula_sum_orig 'C15 H9 Cl1 N2 O2'
_chemical_formula_weight    	284.7
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,1/2-y,1/2+z'
    '-x,-y,-z'
    '-x,1/2+y,1/2-z'
_cell_length_a    	10.888(2)
_cell_length_b    	9.329(1)
_cell_length_c    	12.628(1)
_cell_angle_alpha    	90.
_cell_angle_beta    	95.03(1)
_cell_angle_gamma    	90.
_cell_volume    	1277.7(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.480
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.7107
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	7.5
_cell_measurement_theta_max    	17.5
_exptl_absorpt_coefficient_mu    	0.301
_cell_measurement_temperature    	298
_exptl_crystal_description    	'needle'
_exptl_crystal_size_max    	0.80
_exptl_crystal_size_mid    	0.32
_exptl_crystal_size_min    	0.26
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'orange'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Siemens R3m/V'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.244
_exptl_absorpt_correction_T_max    	0.805
_diffrn_reflns_number    	3294
_reflns_number_total    	2949
_reflns_number_observed    	2149
_reflns_observed_criterion    	F>4\s(F)
_diffrn_reflns_av_R_equivalents    	0
_diffrn_reflns_theta_max    	27.5
_diffrn_reflns_limit_h_min    	-14
_diffrn_reflns_limit_h_max    	14
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	12
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	16
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	insignificant
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0476
_refine_ls_wR_factor_obs    	0.0567
_refine_ls_goodness_of_fit_obs    	2.22
_refine_ls_number_reflns    	2149
_refine_ls_number_parameters    	217
_refine_ls_hydrogen_treatment    	'refall'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_shift/esd_max    	<0.1
_refine_diff_density_max    	0.22
_refine_diff_density_min    	-0.37
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'SHELXTL-Plus (Sheldrick, 1991)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Cl .9710(1) .1631(1) .3148(1) .098(1)
    N(1) 1.3705(2) .5807(2) .4222(1) .047(1)
    N(2) 1.3786(2) .6507(2) .5130(1) .047(1)
    O(1) 1.4054(2) .8331(2) .6994(1) .061(1)
    O(2) 1.5927(1) .7278(2) .3845(1) .061(1)
    C(1') 1.2736(2) .4830(2) .3988(2) .047(1)
    C(2') 1.2694(2) .4077(3) .3037(2) .053(1)
    C(3') 1.1769(2) .3098(3) .2780(2) .062(1)
    C(4') 1.0876(2) .2875(3) .3469(2) .064(1)
    C(5') 1.0917(2) .3610(3) .4422(3) .071(1)
    C(6') 1.1838(2) .4587(3) .4680(2) .061(1)
    C(1) 1.5706(2) .7806(2) .4695(2) .047(1)
    C(2) 1.4678(2) .7435(2) .5320(2) .046(1)
    C(3) 1.4774(2) .8315(2) .6301(2) .049(1)
    C(4) 1.5886(2) .9210(2) .6248(2) .049(1)
    C(5) 1.6384(2) 1.0210(3) .6975(2) .059(1)
    C(6) 1.7441(3) 1.0923(3) .6733(2) .067(1)
    C(7) 1.7971(2) 1.0663(3) .5795(2) .067(1)
    C(8) 1.7474(2) .9659(3) .5071(2) .059(1)
    C(9) 1.6428(2) .8934(2) .5305(2) .048(1)
    H(1N) 1.4212(21) .6016(25) .3729(20) .066(7)
    H(2') 1.3309(19) .4244(22) .2565(18) .055(6)
    H(3') 1.1782(23) .2511(30) .2173(21) .082(8)
    H(5') 1.0301(26) .3478(26) .4883(23) .085(9)
    H(6') 1.1887(23) .5095(26) .5308(21) .075(8)
    H(5) 1.5980(21) 1.0418(24) .7654(19) .067(7)
    H(6) 1.7809(24) 1.1629(27) .7230(22) .077(8)
    H(7) 1.8663(22) 1.1135(25) .5605(19) .061(7)
    H(8) 1.7834(21) .9440(24) .4459(21) .067(7)
_cod_database_code 2003552