Crystal form selectivity by humidity control: the case of the ionic co-crystals of nicotinamide and CaCl2
Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.; Maini, Lucia; Rubini, Katia; Turrina, Alessandro; Zorzi, Federico; CrystEngComm 16 (2014) 7452–; doi:10.1039/C4CE00464G

data_7217587
_publ_section_title
;
 Crystal form selectivity by humidity control: the case of the ionic
 co-crystals of nicotinamide and CaCl2
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              7452
_journal_paper_doi               10.1039/C4CE00464G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'Ca1 Cl2 C6 H14 N2 O5'
_chemical_formula_sum            'C6 H14 Ca Cl2 N2 O5'
_chemical_formula_weight         305.17
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5215(6)
_cell_length_b                   11.4158(4)
_cell_length_c                   6.7943(2)
_cell_measurement_temperature    293
_cell_volume                     1359.01(8)
_computing_cell_refinement       'Topas (Coelho ,2007)'
_computing_data_collection       'Highscore plus'
_computing_structure_refinement  'Topas (Coelho ,2007)'
_computing_structure_solution    'DASH (David, Shankland, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
 Panalytical X'pert in Debye-Scherrer geometry
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.491
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_min        5
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr
;
Spherical Harmonics
;
_pd_proc_ls_prof_R_factor        0.05442
_pd_proc_ls_prof_wR_expected     0.05157
_pd_proc_ls_prof_wR_factor       0.07531
_pd_spec_mounting
;
0.5 mm borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.460
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.03117
_cod_duplicate_entry             7216634
_cod_data_source_file            c4ce00464g2.cif
_cod_data_source_block           Cacl2_nico_4h2o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1359.00(8)
_cod_original_sg_symbol_H-M      Pna21
_cod_original_formula_sum        ' C6 H14 Ca1 Cl2 N2 O5'
_cod_database_code               7217587