The impact of modular substitution on crystal packing: the tale of two ureas
Koshti, Vijay S.; Thorat, Shridhar H.; Gote, Ravindra P.; Chikkali, Samir H.; Gonnade, Rajesh G.; CrystEngComm 18 (2016) 7078–; doi:10.1039/C6CE01324D

data_7226128
_publ_section_title
;
 The impact of modular substitution on crystal packing: the tale of two
 ureas
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7078
_journal_paper_doi               10.1039/C6CE01324D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C13 H10 F I N2 O'
_chemical_formula_sum            'C13 H10 F I N2 O'
_chemical_formula_weight         356.13
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2016-07-21 deposited with the CCDC.
2016-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      2.96
_cell_volume                     1242.2(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18098
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.543
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,(BRUKER,2006)
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       BLOCK
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_refine_diff_density_max         1.378
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.7356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3323
_reflns_number_total             3985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01324d2.cif
_cod_data_source_block           ABC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226122--7226134.cif.
;
_cod_original_cell_volume        1242.3(5)
_cod_database_code               7226128
_shelx_estimated_absorpt_t_min   0.377
_shelx_estimated_absorpt_t_max   0.543
_shelxl_version_number           2013-3
_shelx_res_checksum              12314