3-Bromo-6-methylamino-2'-methoxybenzophenone
Berger, B.; Bolte, M.; Acta Crystallographica Section C 50 (1994) 773–775; doi:10.1107/S0108270193011217

data_2009740
_publ_section_title
;
 3-Bromo-6-methylamino-2'-methoxybenzophenone
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              773
_journal_page_last               775
_journal_paper_doi               10.1107/S0108270193011217
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C15 H14 Br1 N1 O2'
_chemical_formula_sum            'C15 H14 Br N O2'
_chemical_formula_weight         320.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 91.610(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   20.845(4)
_cell_length_b                   7.9270(10)
_cell_length_c                   17.080(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      58.0
_cell_measurement_theta_min      36.5
_cell_volume                     2821.2(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5427
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  92
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.97
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       'transparent block'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       '\c = 0.0017(2)'
_refine_ls_extinction_method
'empirical, F* = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   5.10
_refine_ls_hydrogen_treatment    'refxyz for H(N) and noref for H(C)'
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3996
_refine_ls_R_factor_obs          '0.037 for F~o~ > 4\s(F)'
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.00003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '0.050 for all reflections'
_reflns_number_observed          3996
_reflns_number_total             4137
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            sh1077.cif
_cod_data_source_block           sh1077_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.00003F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.00003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H14 Br1 N1 O2'
_cod_database_code               2009740