Celecoxib sodium salt: engineering crystal forms for performance
Remenar, Julius F.; Tawa, Mark D.; Peterson, Matthew L.; Almarsson, Örn; Hickey, Magali B.; Foxman, Bruce M.; CrystEngComm 13 (2011) 1081–1089; doi:10.1039/c0ce00475h

data_7210453
_publ_section_title
;
 Celecoxib sodium salt: engineering crystal forms for performance
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1081
_journal_page_last               1089
_journal_paper_doi               10.1039/c0ce00475h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C17 H23 F3 N3 Na O7 S'
_chemical_formula_weight         493.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-12-10
_audit_creation_method           CRYSTALS_ver_14.01
_cell_angle_alpha                90
_cell_angle_beta                 100.535(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.9317(14)
_cell_length_b                   9.0340(5)
_cell_length_c                   19.4396(10)
_cell_measurement_reflns_used    9276
_cell_measurement_temperature    100
_cell_measurement_theta_max      33
_cell_measurement_theta_min      2
_cell_volume                     4477.3(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80228
_diffrn_reflns_theta_full        33.601
_diffrn_reflns_theta_max         33.601
_diffrn_reflns_theta_min         2.392
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker AXS, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.733
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9840
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         17621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.0010532
_refine_ls_shift/su_mean         0.0000664
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 3.09P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1163
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1163
_reflns_limit_h_max              39
_reflns_limit_h_min              -40
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                13607
_reflns_number_total             17648
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.17
_oxford_diffrn_Wilson_scale      12.35
_oxford_refine_ls_r_factor_ref   0.0623
_oxford_refine_ls_scale          0.31558(18)
_oxford_reflns_number_all        17621
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'p21c_a in P2(1)/c'
_cod_data_source_file            c0ce00475h.txt
_cod_data_source_block           Nacelecoxib
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7210453