9,10-Bis(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene <i>N</i>,<i>N</i>'-dimethylformamide solvate
Sugadev, R.; Balasundaresan, D.; Chacko, K. K.; Ponnuswamy, M. N.; Sureskumar, S.; Acta Crystallographica Section E 58 (2002) o88–o89; doi:10.1107/S1600536801019845

data_2200914
_publ_section_title
;
 9,10-Bis(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene
 <i>N</i>,<i>N</i>'-dimethylformamide solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o88
_journal_page_last               o89
_journal_paper_doi               10.1107/S1600536801019845
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C47 H37 N O3'
_chemical_formula_moiety         'C47 H37 N O3'
_chemical_formula_sum            'C47 H37 N O3'
_chemical_formula_weight         663.78
_chemical_name_systematic
;
9,10-Bis(3-hydroxy-3,3-diphenylprop-1-ynyl)anthracene
N,N'dimethylformamide solvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.290(3)
_cell_length_b                   11.837(2)
_cell_length_c                   19.426(4)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     3632.8(13)
_computing_cell_refinement       'SDP (Frenz ,1978)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0149
_diffrn_reflns_av_sigmaI/netI    .0141
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7151
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .587
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .23
_refine_diff_density_max         .606
_refine_diff_density_min         -.369
_refine_ls_extinction_coef       .0049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          .0653
_refine_ls_R_factor_gt           .0578
_refine_ls_shift/su_max          .062
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0989P)^2^+1.1549P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1691
_refine_ls_wR_factor_ref         .1764
_reflns_number_gt                5927
_reflns_number_total             6910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6077.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_cell_volume        3632.8(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200914
_cod_database_fobs_code          2200914