Structural transformations in zopiclone.
Shankland, N.; David, W. I.; Shankland, K.; Kennedy, A. R.; Frampton, C. S.; Florence, A. J.; Chemical communications (Cambridge, England)  (2001) 2204–2205; doi:10.1039/b107075d

data_7125499
_publ_section_title
;
 Structural transformations in zopiclone.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2204
_journal_page_last               2205
_journal_paper_doi               10.1039/b107075d
_journal_year                    2001
_chemical_formula_sum            'C17 H21 Cl N6 O5'
_chemical_formula_weight         424.84
_chemical_name_common            'zopiclone dihydrate'
_chemical_name_systematic
; 
(6-(5-Chloro-2-pyridyl)-6,7-dihydro-7-oxo
-5H-pyrrolo(3,4-b)pyrazin-5-yl)-4-methyl-1-piperazine carboxylate dihydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Jul 13 13:38:34 1999'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             'line edit July 2001'
_cell_angle_alpha                90
_cell_angle_beta                 108.62(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.374(4)
_cell_length_b                   7.030(3)
_cell_length_c                   17.185(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      10.9
_cell_volume                     1874.6(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR
_diffrn_ambient_temperature      123
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01527
_diffrn_orient_matrix_UB_12      0.02632
_diffrn_orient_matrix_UB_13      0.06014
_diffrn_orient_matrix_UB_21      0.05184
_diffrn_orient_matrix_UB_22      0.07301
_diffrn_orient_matrix_UB_23      -0.00165
_diffrn_orient_matrix_UB_31      -0.03511
_diffrn_orient_matrix_UB_32      0.11921
_diffrn_orient_matrix_UB_33      -0.01226
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4577
_diffrn_reflns_reduction_process texsan
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        -0.87
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       plate
_exptl_crystal_F_000             888.00
_exptl_crystal_preparation       'toluene solution'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.40(11)x10^-6^
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.370
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_obs          0.0366
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0502
_refine_ls_wR_factor_obs         0.0450
_reflns_number_observed          2967
_reflns_number_total             4427
_reflns_observed_criterion       I>2.00\s(I)
_cod_data_source_file            b107075d.txt
_cod_data_source_block           Zopiclone_dihydrate
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value '1/\s^2^(F)' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1874.7(9)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C17 H21 Cl N6 O5 '
_cod_database_code               7125499