2,6-Bis[(4-methyl-1-piperazinyl)methyl]-4-nitrophenol
Velmurugan, D.; Govindasamy, L.; Subramanian, E.; Rajendran, T.M.; Kandaswamy, M.; Acta Crystallographica Section C 50 (1994) 931–933; doi:10.1107/S0108270193010273

data_2009770
_publ_section_title
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 2,6-Bis[(4-methyl-1-piperazinyl)methyl]-4-nitrophenol
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              931
_journal_page_last               933
_journal_paper_doi               10.1107/S0108270193010273
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H29 N5 O3'
_chemical_formula_weight         363.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                76.310(10)
_cell_angle_beta                 72.180(10)
_cell_angle_gamma                64.14(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3690(10)
_cell_length_b                   10.762(3)
_cell_length_c                   11.5100(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     987.0(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3755
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_meas      1.22
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.338
_refine_ls_goodness_of_fit_obs   0.574
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     351
_refine_ls_number_reflns         2955
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0352F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          2955
_reflns_number_total             3523
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1054.cif
_cod_data_source_block           ha1054_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0352F^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) +
0.0352F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        987.0(4)
_cod_database_code               2009770