Two isostructural carbamates: the o-tolyl N-(pyridin-3-yl)carbamate and 2-bromo-phenyl N-(pyridin-3-yl)carbamate monohydrates.
Mocilac, Pavle; Gallagher, John F.; Acta crystallographica. Section E, Crystallographic communications 71 (2015) 1366–1370; doi:10.1107/S2056989015019556

data_2311320
_publ_section_title
;
 Two isostructural carbamates: the o-tolyl N-(pyridin-3-yl)carbamate and
 2-bromo-phenyl N-(pyridin-3-yl)carbamate monohydrates.
;
_journal_coeditor_code           LH5787
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1366
_journal_page_last               1370
_journal_paper_doi               10.1107/S2056989015019556
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H12 N2 O2, H2 O'
_chemical_formula_moiety         'C13 H12 N2 O2, H2 O'
_chemical_formula_sum            'C13 H14 N2 O3'
_chemical_formula_weight         246.26
_chemical_melting_point          355
_chemical_name_common            CmoM
_chemical_name_systematic
;
2-Methylphenyl <i>N</i>-(pyridin-3-yl)carbamate monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_secondary   geom
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9754(2)
_cell_length_b                   12.9877(2)
_cell_length_c                   8.9544(2)
_cell_measurement_reflns_used    6097
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.532
_cell_measurement_theta_min      2.431
_cell_volume                     1268.09(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
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CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3 Gemini Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14095
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         31.661
_diffrn_reflns_theta_min         2.439
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         6097
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(ABSFAC; Clark & Reid, 1998)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       Block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.610
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_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.161
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.1872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                2987
_reflns_number_total             4060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5787sup1.cif
_cod_data_source_block           CmoM
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311320
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              86397
_shelx_res_checksum              51969
_shelxl_version_number           2014/6