2-(10-Diethylaminomethyl-2,3,6,7-tetramethoxy-9-phenanthrylmethyl)-1-pyrrolidinecarbonitrile
Kabaleeswaran, V.; Rajan, S. S.; Thiruvalluvar, A.; Parthasarathi, V.; Acta Crystallographica Section C 51 (1995) 2189–2192; doi:10.1107/S0108270195003428

data_2004006
_publ_section_title
2-(10-Diethylaminomethyl-2,3,6,7-tetramethoxy-9-phenanthrylmethyl)-1-pyrrolidinecarbonitrile
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2189
_journal_page_last               2192
_journal_paper_doi               10.1107/S0108270195003428
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C29 H37 N3 O4'
_chemical_formula_sum            'C29 H37 N3 O4'
_chemical_formula_weight         491.6
_chemical_name_systematic
1-Cyano-2-(2,3,6,7-tetramethoxy-10-diethylaminomethylphenanthr-9-yl)pyrrolidine
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.563(3)
_cell_length_b                   14.083(4)
_cell_length_c                   15.308(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      10
_cell_volume                     2647.5(11)
_computing_cell_refinement       'SDP (Frenz, 1978)'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf Nonius'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3232
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        >4
_diffrn_standards_interval_time  200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24(2)
_exptl_crystal_density_meas      1.233
_exptl_crystal_density_method    'flotation in bromoform and benzene'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.8
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         1896
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.149
_refine_ls_shift/esd_mean        0.24
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          1896
_reflns_number_total             3232
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            hu1121.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.001F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2648.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004006